The crystal structure of flumethasone has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Flumethasone crystallizes in space group P21 (#4) with a = 6.46741(5), b = 24.91607(20), c = 12.23875(11) Å, β = 90.9512(6)°, V = 1971.91(4) Å3, and Z = 4 at 298 K. The crystal structure consists of O–H⋯O hydrogen-bonded double layers of flumethasone molecules parallel to the ac-plane. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of diroximel fumarate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Diroximel fumarate crystallizes in space group P-1 (#2) with a = 6.12496(15), b = 8.16516(18), c = 12.7375(6) Å, α = 85.8174(21), β = 81.1434(12), γ = 71.1303(3)°, V = 595.414(23) Å3, and Z = 2 at 298 K. The crystal structure consists of interleaved double layers of hook-shaped molecules parallel to the ab-plane. The side chains form the inner portion of the layers, and the rings comprise the outer surfaces. There are no classical hydrogen bonds in the structure, but 9 C▬H⋯O hydrogen bonds contribute to the crystal energy. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of etrasimod has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Etrasimod crystallizes in space group P1 (#1) with a = 10.6131(5), b = 10.7003(5), c = 11.1219(8) Å, α = 72.756(2), β = 76.947(2), γ = 77.340(1)°, V = 1159.28(6) Å3, and Z = 2 at 298 K. The crystal structure contains O▬H⋯O hydrogen-bonded etrasimod dimers, which lie in layers approximately parallel to the (2,0,−1) plane. The amino group of each molecule forms an intramolecular N▬H⋯O hydrogen bond to the carbonyl group of the adjacent carboxylic acid group. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

Molnupiravir Form I crystallizes in space group C2 (#5) with a = 6.48110(17), b = 8.71848(19), c = 27.0607(19) Å, β = 91.920(4)°, V = 1528.22(12) Å3, and Z = 4 at 295 K. The crystal structure consists of supramolecular double layers of molecules parallel to the ab-plane. The layer centers consist of hydrogen-bonded rings forming a 2D network and the outer surfaces of isopropyl groups, with van der Waals interactions between the layers. Each O atom acts as an acceptor in at least one hydrogen bond. A strong O–H⋯O hydrogen bond forms between the hydroxyl group of the oxolane ring and the carbonyl group of the oxopyrimidine ring. The other oxolane hydroxyl group forms bifurcated intra- and intermolecular hydrogen bonds. The hydroxylamino group forms an intramolecular O–H⋯N hydrogen bond with an N atom of the oxopyrimidine ring. The amino group forms an intermolecular N–H⋯N hydrogen bond to the same N atom of the ring. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

Strontioborite, which was first described in 1960 and later discredited by the then named Commission on New Minerals and Mineral Names of the International Mineralogical Association (IMA CNMMN), has been re-investigated (electron microprobe, single-crystal and powder X-ray diffraction, crystal structure determination and IR spectroscopy) on two specimens, including the holotype, and revalidated by the IMA Commission on New Minerals, Nomenclature and Classification (CNMNC). Strontioborite is known only at the Chelkar salt dome (North Caspian Region, Western Kazakhstan), in halite rocks with bischofite, magnesite, anhydrite, halurgite, boracite, ginorite and celestine. It forms colourless lamellar, scaly or tabular crystals up to 2 mm across. The chemical composition (wt.%, H2O is calculated for (OH)4 = 4 H apfu, according to structural data; holotype/neotype) is: CaO 1.42/0.27, SrO 23.10/23.79, B2O3 67.37/67.57, H2O 8.73/8.72, total 100.62/100.37. The empirical formulae [calculated based on 15 O apfu = O11(OH)4 pfu] of the holotype and neotype specimens are Sr0.92Ca0.10B7.98O11(OH)4 and Sr0.95Ca0.02B8.02O11(OH)4, respectively. The idealised formula is Sr[B8O11(OH)4]. Strontioborite is monoclinic, space group P21, a = 7.6192(3), b = 8.1867(2), c = 9.9164(3) Å, β = 108.357(4)°, V = 587.07(3) Å3 and Z = 2. The strongest reflections of the powder X-ray diffraction pattern [d,Å(I)(hkl)] are: 7.22(100)(100), 5.409(61)(110), 4.090(64)(020), 3.300(48)(210), 2.121(30)($\bar{1}$24) and 2.043(37)(040, 024, $\bar{2}$24). The crystal structure, solved from single-crystal X-ray diffraction data (R = 0.0372), is based upon the (100) layers of polymerised B–O–OH polyanions [B8O11(OH)4]2– and Sr-centred nine-fold polyhedra SrO6(OH)3. The B–O–OH polyanion is the cluster of three tetrahedra and three triangles; these clusters are decorated by the [B2O2(OH)3] pyro-group consisting of two triangles. The layers are linked via vertices of Sr-centred polyhedra, which share seven vertices with B-centred polyhedra of one layer and two vertices with B-centred polyhedra of the adjacent layer, and by the system of H bonds. The crystal chemistry of strontioborite is discussed in comparison with other natural and synthetic borates.

Rundqvistite-(Ce), ideally Na3(Sr3Ce)(Zn2Si8O24), is a new mineral from the Darai-Pioz alkaline massif, Tien-Shan Mountains, Tajikistan. The mineral occurs as elongated grains up to 0.1 mm long and up to 0.03 mm thick embedded in quartz–pectolite aggregate in a silexite-like peralkaline pegmatite. Associated minerals are quartz, fluorite, pectolite, baratovite, aegirine, leucosphenite, neptunite, reedmergnerite, orlovite, sokolovaite, mendeleevite-(Ce), odigitriaite, pekovite, zeravshanite, kirchhoffite and garmite. The mineral is colourless with a vitreous lustre and a white streak, brittle, Dmeas. is 3.70(2) and Dcalc. is 3.709 g/cm3. Rundqvistite-(Ce) is monoclinic, space group P21/c, a = 5.1934(16), b = 7.8934(16), c = 26.011(5) Å, β = 90.02(3)° and V = 1066.3(4) Å3. The chemical composition of rundqvistite-(Ce) is SiO2 40.17, La2O3 2.64, Ce2O3 7.55, Pr2O3 0.80, Nd2O3 2.43, Sm2O3 0.33, Eu2O3 0.09, Gd2O3 0.24, Tb2O3 0.18, Dy2O3 0.21, PbO 1.03, SrO 19.83, FeO 0.37, ZnO 13.08, CaO 2.55, Na2O 8.04, total 99.54 wt.%. The empirical formula calculated on 24 O apfu (atoms per formula unit) is Na3.10Sr2.29Ca0.54Pb0.06(Ce0.55La0.19Nd0.17Pr0.06Sm0.02Gd0.02Eu0.01Tb0.01Dy0.01)Σ1.04Zn1.92Fe0.06 Si8.00O24 Z = 2. The structural formula based on refined site-occupancies is (Na2.94Sr0.06)Σ3.00 [(Sr2.23Ca0.54Pb0.06Na0.13)Σ2.96Ln3+1.04]Σ4.00[(Zn1.92Fe2+0.06)Σ1.98Si8O24], where Ln3+1.04 = (Ce0.55La0.19Nd0.17Pr0.06Sm0.02Gd0.02Eu0.01Tb0.01Dy0.01)Σ1.04. The crystal structure of rundqvistite-(Ce) was refined to R1 = 2.76% on the basis of 3184 unique reflections [F > 4σ|F|]. In rundqvistite-(Ce), the main structural unit is a (Zn2Si8O24)12– sheet parallel to (100). In the sheet, the Si and Zn tetrahedra form four-, five- and eight-membered rings. The interstitial cations at the Na and M(1–3) sites sum to [Na3(Sr3Ce)]12– apfu. The Na and M(1–3) polyhedra share common edges to form a layer. Rundqvistite-(Ce) is a structural analogue of vladykinite, ideally Na3Sr4(Fe2+Fe3+)Si8O24. Rundqvistite-(Ce) and vladykinite are related by the following substitution: [8]Ce3+ + [4](Zn2+)2 ↔ [8]Sr2+ + [4](Fe2+Fe3+). The mineral is named after Dmitry Vasilievich Rundqvist (1930–2022), a prominent Russian geologist and an expert on the geology of ore deposits, metallogeny and mineralogy of Precambrian rocks.

Hydroxylbastnäsite-(La), the OH- and La-dominant member of the bastnäsite group, in fact known for many years, was studied in detail and has been approved by the IMA–CNMNC as a new mineral species with the ideal, end-member formula La(CO3)(OH). The holotype originates from the Vuoriyarvi (another spelling: Vuorijärvi) alkaline-ultrabasic complex, Northern Karelia, and the cotype from the Mochalin Log REE deposit, Potaniny Mts, South Urals, both in Russia. At Vuoriyarvi, hydroxylbastnäsite-(La) occurs as clusters (up to 1 mm) of light brown, honey-yellow or colourless hexagonal tabular to short-prismatic crystals up to 0.15 mm associated with fluorite and ancylite-(Ce) in cavities of calcite–dolomite carbonatites. At Mochalin Log, hydroxylbastnäsite-(La) forms light brown grains up to 0.2 mm included in massive aggregates of other LREE minerals: bastnäsite-(Ce), bastnäsite-(La), percleveite-(Ce), percleveite-(La), biraite-(Ce), biraite-(La), törnebohmite-(La), ferriperbøeite-(Ce), allanite-(Ce), etc. Dmeas is 4.75(2) and Dcalc is 4.778 g cm–3 (holotype). Hydroxylbastnäsite-(La) is optically uniaxial (+), ω = 1.76(1) and ε = 1.86(1) (holotype). The chemical composition (wt.%, electron microprobe, CO2 and H2O calculated: holotype/cotype) is: CaO 0.23/0.00, SrO 0.07/0.00, La2O3 39.47/39.58, Ce2O3 33.51/31.99, Pr2O3 1.03/1.51, Nd2O3 1.95/2.38, F 0.76/3.33, CO2 20.49/20.34, H2O 3.77/2.58, –O=F 0.32/1.40, total 100.96/100.31. The empirical formulae, calculated based on the sum of metal cations of 1 apfu and one CO3 group pfu, are (La0.52Ce0.44Nd0.02Pr0.01Ca0.01)Σ1.00(CO3)[(OH)0.90F0.09]Σ0.99 (holotype) and (La0.53Ce0.42Nd0.03Pr0.02)Σ1.00(CO3)[(OH)0.62F0.38]Σ1.00 (cotype). Hydroxylbastnäsite-(La) is hexagonal, P6̅, unit-cell parameters (from powder XRD data, holotype/cotype) are: a = 12.537(3)/12.533(1), c = 9.968(2)/9.908(1) Å, V = 1356.8(5)/1347.9(3) Å3 and Z = 18. Strong reflections of the powder XRD pattern [d,Å(I)(hkl)] are (holotype): 4.98(39)(002), 3.616(88)(300), 2.926(100)(302), 2.089(41)(330), 2.052(46)(304) and 1.927(40)(332). The crystal structure of holotype hydroxylbastnäsite-(La) was refined by the Rietveld method, Rwp = 0.0071, Rp = 0.0050, Robs = 0.0466. It is isostructural to hydroxylbastnäsite-(Ce) and synthetic bastnäsite-type hydroxyl-carbonates REE3+(CO3)(OH) (REE = La–Er), but differs from fluorine-dominant bastnäsites which adopt the space group P6̅2c.

Crystal structures along the join beryl–pezzottaite have been refined and their compositions determined by electron-microprobe analysis. All crystals show sharp uniform diffraction spots but are microscale mixtures of more than one structure. Three distinct phases were identified with different diffraction characteristics: (1) hexagonal (P6/mcc) Cs-rich beryl; (2) hexagonal–rhombohedral ($R\overline 3 c$) twinned pezzottaite; (3) incommensurate phases with cell dimensions resembling those of beryl with a doubled c-dimension and l indices deviating from integer values by ±0.05–0.10. Beryl (P6/mcc) structures refined to R1 indices from 2.36 to 2.91% and pezzottaite structures refined to R1 indices from 3.31 to 5.83%. In pezzottaite, the Cs1 and Cs2 sites are each occupied by Cs+, Rb+ and (H2O) with Cs+ showing a preference for Cs1; and the Na1 and Na2 sites are occupied by Na+ and Ca2+. Na+ bonds to one (H2O) group and (H2O) bonds to one Na+. The ordering of (Cs+ + Rb+) and (Na+ + Ca2+) in pezzottaite is driven by the incident bond-valence requirements of the anions coordinating the (LiO4) tetrahedron. The valence-sum rule is maintained through the (Cs+ + Rb+) + Li+ → □ + Be2+ variation in beryl by cooperative relaxation of bonds at the Si and Be tetrahedra, and in pezzottaite by cooperative relaxation of bonds at the Si, Al and Li tetrahedra. The valence-sum rule mandates that Na+ must bond to one channel (type-II) (H2O) group which, when combined with the constraint of electroneutrality, requires that compositions along the beryl–pezzottaite join must lie below the line (Cs+ + Rb+) + 2(Na+ + Ca2+) = 1 – 2Ca2+ apfu. The occurrence of an incommensurate phase at intermediate compositions is due to the interaction of the species in adjacent columns of the P6/mcc beryl structure.

Manuelarossiite, ideally CaPbAlF7, is a new fluoride mineral found in a specimen from a fumarole formed subsequent to the 1944 eruption of the Vesuvius volcano, Naples Province, Campania, Italy. It occurs as very rare tabular crystals, up to 0.06 × 0.04 × 0.015 mm, in the vugs of volcanic scoria, associated with cerussite. In the same scoria where manuelarossiite was found, anglesite, artroeite, atacamite, calcioaravaipaite, cerussite, challacolloite, cotunnite, hephaistosite, matlockite, napoliite and susannite were identified. Manuelarossiite is colourless with a white streak and adamantine lustre. It is brittle and has a laminated fracture. Cleavage is perfect on {001}. Dcalc = 5.095 g cm–3. The calculated mean refractive index is 1.625. The chemical composition (wt.%, electron microprobe, H2O calculated by stoichiometry) is: CaO 13.98, PbO 55.46, Al2O3 12.59, F 29.45, H2O 1.68, –O=F –12.40, total 100.76. The empirical formula calculated on the basis of 7 anions is Ca1.00Pb1.00Al1.00[F6.25(OH)0.75]Σ7.00. Raman spectroscopy confirms the limited presence of OH– groups in the mineral. Manuelarossiite is monoclinic, space group C2/m, with a = 7.6754(3), b = 7.4443(4), c = 9.2870(5) Å, β = 93.928(5)°, V = 529.39(5) Å3 and Z = 4. The strongest lines of the powder X-ray diffraction pattern [d, Å (I, %) (hkl)] are: 9.257 (57) (001); 4.537 (72) (111); 3.725 (98) (020); 3.630 (57) (20$\bar 1$); 3.588 (65) (11$\bar 2$); 3.460 (100) (021); 3.422 (63) (112); and 2.673 (65) (220). The crystal structure was refined to R1 = 0.056 for 849 reflections with F > 4σ(F). It is characterised by {001} layers formed by CaF8 polyhedra decorated on both sides by AlF6 octahedra, in turn connected to the {001} layer through edge-sharing. Successive {001} layers are bonded through Pb atoms. The new mineral honours Dr. Manuela Rossi (b. 1977) from the University of Naples for her contribution to the study of the Vesuvius volcano and its minerals.

The new mineral pabellóndepicaite (IMA2023-104), Cu2+2(N3C2H2)2(NH3)2(NO3)Cl·2H2O, was found in the guano deposit at Pabellón de Pica, Iquique Province, Chile, where it is a secondary phase formed at the contact between an altered guano deposit and a chalcopyrite-bearing gabbro. Pabellóndepicaite occurs on salammoniac in association with antipinite, bojarite, dittmarite, halite, joanneumite, sampleite, struvite, wheatleyite and whewellite. Crystals are rectangular blades or tablets, up to ∼0.2 mm long, flattened on {001} and elongated along [100] and exhibiting the forms {010}, {001}, {011} and {102}. Crystals are indigo blue and transparent, with vitreous lustre and light indigo blue streak. The mineral is brittle with curved and stepped fracture. The Mohs hardness is ∼2½. Cleavage is perfect on {001} and good on {010}. The density is 1.95(2) g·cm–3. Optically, pabellóndepicaite is biaxial (+) with α = 1.583(3), β = 1.596(3) and γ = 1.644(3) (white light). The 2V is 56(2)° with distinct r > v dispersion. The optical orientation is X = a, Y = b, Z = c and the pleochroism is X light indigo blue, Y indigo blue, Z pale indigo blue; Y > X > Z. The empirical formula is Cu2Cl1.25N9C4H13.75O4.75 (with H, C and N calculated based on the structure). Pabellóndepicaite is orthorhombic, space group Pmma, with cell parameters: a = 7.2118(12), b = 9.0983(15), c = 11.128(3) Å, V = 730.2(2) Å3 and Z = 2. The structure (R1 = 6.65% for 482 I > 2σI reflections) contains two types of polyhedral chains (1) a zig-zag chain of CuN4Cl2 octahedra linked by sharing Cl atoms and the N–N edges of 1,2,4-triazolate groups and (2) a chain of CuN4O2 octahedra alternating with NO3 triangles. The chains are linked to one another by 1,2,4-triazolate groups to form layers with isolated H2O groups in their cavities.

Annivite-(Zn), Cu6(Cu4Zn2)Σ6Bi4S13, is a new IMA-approved mineral species from the Geister vein, Jáchymov ore district, Czech Republic. It occurs as anhedral grains, up to 50 μm in size, and growth zones, up to 100 μm in thickness, hosted by oscillatory zoned annivite-(Zn)/tennantite-(Zn) grains, and associated with Bi-rich tennantite-(Zn), tennantite-(Fe), tetrahedrite-(Zn), the not-yet approved ‘annivite-(Fe)’, bismuth, emplectite, wittichenite and supergene bismite, walpurgite and metazeunerite. In reflected light, annivite-(Zn) is isotropic, pale grey with a brownish shade and very rare pale brown internal reflections. Reflectance data for the four COM wavelengths in air are [λ (nm): R (%)]: 470: 32.3; 546: 32.0; 589: 32.0; 650: 31.6. Electron microprobe analysis gave (in wt.% – average of 5 spot analyses): Cu 36.29, Ag 0.14, Fe 0.08, Zn 7.11, Pb 0.19, As 6.07, Sb 4.50, Bi 21.08, S 23.68, total 99.14. On the basis of ΣMe =16 atoms per formula unit, the empirical formula of annivite-(Zn) is Cu10.13Ag0.02Zn1.93Fe0.03Pb0.02Bi1.79As1.43Sb0.66S13.10. Annivite-(Zn) is cubic, I$\bar 4$3m, with unit-cell parameters a = 10.3545(6) Å, V = 1110.16(19) Å3 and Z = 2. Its crystal structure was refined by single-crystal X-ray diffraction data to a final R1 = 0.0493 on the basis of 278 unique reflections with Fo > 4σ(Fo) and 23 refined parameters. Annivite-(Zn) is isotypic with other tetrahedrite-group minerals. Its crystal chemistry is discussed, and previous findings of Bi-rich tetrahedrite-group minerals are briefly reviewed, along with the description of a second finding of annivite-(Zn) from the abandoned Mauritius tin mine, Hřebečná, Krušné hory Mountains, Czech Republic.

Hakite-(Cd), hakite-(Fe) and hakite-(Zn) are new minerals belonging to the tetrahedrite group and forming, along with hakite-(Hg), the hakite series. They have been discovered in samples collected from the Bytíz deposit, in the uranium and base-metal Příbram ore district, Central Bohemia, Czech Republic. They occur as anhedral grains, up to 300 μm in size, in a calcite gangue, associated with clausthalite, cadmoselite, hakite-(Hg) [for hakite-(Cd)], berzelianite, bukovite, bytízite, crookesite, chaméanite, eskebornite, příbramite, the not yet approved giraudite-(Hg) and giraudite-(Cu), hakite-(Hg), umangite, chalcopyrite, tetrahedrite-(Zn) and a new Cu–As selenide [for hakite-(Fe) and -(Zn)]. The three new species are black, with a metallic lustre. Mohs hardness is ca. 3½–4; calculated density is 6.019 (Hak-Cd), 6.011 (Hak-Fe) and 6.081 g.cm–3 (Hak-Zn). In reflected light, they are isotropic, pale grey with bluish (Hak-Cd) or brownish (Hak-Fe and Hak-Zn) shades. Empirical formulae of hakite-(Cd), hakite-(Fe), and hakite-(Zn) are Cu9.71Ag0.24Cd1.51Hg0.43Zn0.03(Sb3.94As0.13)Σ4.07Se11.35S1.57, Cu10.11Ag0.18Fe0.81Zn0.50Hg0.26(Sb3.72As0.41)Σ4.13Se12.65S0.12, and Cu10.03Ag0.24Zn0.61Fe0.53Hg0.45(Sb3.55As0.60)Σ4.15Se12.82S0.08, respectively. These formulae correspond to the end-member formulae Cu6(Cu4Cd2)Sb4Se13 (Hak-Cd), Cu6(Cu4Fe2)Sb4Se13 (Hak-Fe), and Cu6(Cu4Zn2)Sb4Se13 (Hak-Zn). All these new members of the hakite series are cubic, I$\bar{4}$3m, Z = 2, with unit-cell parameters a = 10.8860(6) Å, V = 1290.0(2) Å3 (Hak-Cd); a = 10.7983(4) Å, V = 1259.12(14) Å3 (Hak-Fe); and a = 10.8116(14) Å, V = 1263.8(5) Å3 (Hak-Zn). These species are isotypic with the other members of the tetrahedrite group, and their crystal structures have been refined on the basis of single-crystal X-ray diffraction data down to R1 values of 0.0230 (Hak-Cd), 0.0254 (Hak-Fe), and 0.0302 (Hak-Zn). These structural data allow us to describe the S-to-Se partitioning in hakite-series minerals and to understand the mechanisms avoiding too short Me–Se distances in these selenides.

In the present study, we have discovered and identified a new crystalline form of pinaverium bromide, pinaverium bromide dihydrate (C26H41BrNO4⋅Br⋅2H2O), whose single crystals can be obtained by recrystallization from a mixture of water and acetonitrile at room temperature. The obtained crystals were characterized by X-ray single-crystal diffraction, and their crystal structure was also solved based on X-ray single-crystal diffraction data. The results show that the final pinaverium bromide dihydrate model contains an asymmetric unit of one pinaverium bromide (C26H41Br2NO4) molecule and two water molecules that combine with the bromine ion through O–H⋯O and O–H⋯Br hydrogen bonds. Then, the adjacent pinaverium bromide dihydrates are linked by O–H⋯O, O–H⋯Br, and C–H⋯O hydrogen bonds. On the other hand, the experimentally obtained X-ray powder diffraction pattern is in good agreement with the simulated diffraction pattern from their single-crystal data, confirming the correctness of the crystal structure. Hirshfeld surface analysis was employed to understand and visualize the packing patterns, indicating that the H⋯H interaction is the main acting force in the crystal stacking of pinaverium bromide dihydrate.

The crystal structure of benserazide hydrochloride Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Benserazide hydrochloride Form I crystallizes in space group P21/n (#14) with a = 19.22983(15), b = 14.45066(10), c = 4.57982(2) Å, β = 93.6935(3), V = 1270.014(15) Å3, and Z = 4 at 295 K. The crystal structure contains pairs of hydrogen-bonded benserazide cations, which are hydrogen bonded to chloride anions, resulting in chains along the c-axis. In addition, O–H⋯Cl, N–H⋯O, O–H⋯N, and O–H⋯O hydrogen bonds link the cations and anions into a three-dimensional framework. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

A proposed crystal structure of lifitegrast Form A has been derived using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Lifitegrast sesquihydrate Form A crystallizes in space group P21 (#4) with a = 18.2526(4), b = 5.15219(6), c = 30.1962(6) Å, β = 90.8670(19), V = 2839.35(7) Å3, and Z = 4 at 295 K. The crystal structure consists of discrete lifitegrast molecules linked by hydrogen bonds among carboxylic acid groups, carbonyl groups, and water molecules into a three-dimensional framework. The water molecules occur in clusters. Each water molecule acts as a donor in two O–H⋯O hydrogen bonds, and as an acceptor. One water molecule acts as an acceptor in a water–water O–H⋯O hydrogen bond, and all three water molecules are acceptors in C–H⋯O hydrogen bonds. Each carboxylic acid group acts as a donor in a strong discrete O–H⋯O hydrogen bond; one to a water molecule and the other to a carbonyl group. The amino groups both form N–H⋯O hydrogen bonds to carbonyl groups. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of decoquinate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Decoquinate crystallizes in space group P21/n (#14) with a = 46.8261(5), b = 12.94937(12), c = 7.65745(10) Å, β = 91.972(1), V = 4640.48(7) Å3, and Z = 8 at 295 K. The crystal structure consists of alternating layers of hydrocarbon chains and ring systems along the a-axis. Hydrogen bonds link the ring systems along the b-axis. The rings stack along the c-axis. The two independent decoquinate molecules have very different conformations, one of which is typical and the other has an unusual orientation of the decyl chain with respect to the hydroxyquinoline ring system, facilitating chain packing. The powder pattern has been submitted to the ICDD for inclusion in the Powder Diffraction File™ (PDF®).

Ba2Bi0.572TeO6±δ and SrLa2NiFeNbO9 ceramics were prepared in polycrystalline form by conventional solid-state reaction techniques in air. The crystal structures of the title compounds were determined at room temperature from X-ray powder diffraction (XRPD) data using the Rietveld method. The Ba2Bi0.572TeO6±δ structure crystallizes in a triclinic space group I–1 with unit-cell parameters a = 6.0272(2) Å, b = 6.0367(1) Å, c = 8.5273(3) Å, α = 90.007(7)°, β = 90.061(2)°, and γ = 90.015(4)°. The tilt system of the BiO6 and TeO6 octahedra corresponds to the notation a–b–c–. The crystal structure of the SrLa2NiFeNbO9 compound adopts an orthorhombic Pbnm space group with lattice parameters a = 5.6038(5) Å, b = 5.5988(4) Å, and c = 7.9124(6) Å. The BO6 octahedra (B = Ni/Fe/Nb) sharing the corners in 3D. Along the c-axis, the octahedra are connected by O(1) atoms of (x,y,1/4) positions; while in the ab-plane, they are linked by O(2) atoms of (x,y,z) positions. The bond angle of B–O1–B is 168.7° and that of B–O2–B is 156.3°. The octahedral lattice corresponds to the tilt pattern a–a–c+; it indicates that the octahedra tilt out-of-phase along the a,b-axes and in phase along the c-axis.

The crystal structure of gepirone has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Gepirone crystallizes in space group P21/a (#14) with a = 16.81794(14), b = 11.71959(5), c = 10.10195(4) Å, β = 95.7012(5)°, V = 1981.239(14) Å3, and Z = 4 at 298 K. The crystal structure consists of discrete gepirone molecules. There are no classical hydrogen bonds in the crystal structure, but several intra- and intermolecular C–H⋯N and C–H⋯O hydrogen bonds contribute to the lattice energy. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™ (PDF®).

Six different types of Majiang bronze drums from Hechi City, Guangxi, China were collected from the Guangxi Museum to characterize the original scheme of polychromy and materials used for the drums. The composition of all the samples were determined by using scanning electron microscopy with energy-dispersive X-ray spectroscopy. All the bronze drums contain mainly Cu, Sn, Pb, and As. Qualitative analysis of the structure by X-ray powder diffraction indicates that each of the six bronze drums contains four or five phases, namely (Cu, As), Pb, Cu3Sn, and Cu10Sn3 or Cu, Pb, As0.2Cu1.8, Cu3Sn, and Cu10Sn3. The Rietveld structural refinement is performed first time for the quantitative analysis of ancient bronze drums and inorganic cultural relics. This paper reports the result.