BaLa2Cu1−xBaxTi2O9 (x = 0.00, 0.15, and 0.30) ceramics were synthesized in polycrystalline form via the conventional solid-state reaction techniques in air. The crystal structure of the title compositions was characterized by room-temperature X-ray powder diffraction and analyzed using the Rietveld refinement method. All the compositions crystallize in the tetragonal symmetry of space group I4/mcm (No. 140) with cell volumes: 249.43(1) Å3 for x = 0.00, 249.42(1) Å3 for x = 0.15, and 250.05(1) Å3 for x = 0.30. The tilt system of the MO6 octahedra (M = Cu(Ba2)/Ti) corresponds to the notation a0a0c−. The MO6 octahedra share the corners via oxygen atoms in 3D. Along the c-axis, the octahedra are connected by O(1) atoms of (0, 0, 1/4) positions; while in the ab-plane, they are linked by O(2) atoms of (x, x + 1/2, 0) positions. The bond angle of M–O2–M is 168.6(7)° for x = 0.00, 168.6(6)° for x = 0.15, and 166.8(6)° for x = 0.30, whereas the bond angle of M–O1–M is constrained to be 180° by space group I4/mcm.

The crystal structure of a new form of racemic reboxetine mesylate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Reboxetine mesylate crystallizes in space group P21/c (#14) with a = 14.3054(8), b = 18.0341(4), c = 16.7924(11) Å, β = 113.4470(17)°, V = 3,974.47(19) Å3, and Z = 8 at 298 K. The crystal structure consists of double columns of anions and cations along the a-axis. Strong N–H···O hydrogen bonds link the cations and anions into zig-zag chains along the a-axis. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD®) for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of quizartinib hydrate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Quizartinib hydrate crystallizes in space group P-1 (#2) with a = 13.9133(9), b = 17.877(3), c = 19.8459(30) Å, α = 115.080(5), β = 93.768(5), γ = 100.831(5)°, V = 4,332.1(6) Å3, and Z = 6 at 298 K. In the complex crystal structure, the molecules are generally oriented parallel to the (110) plane. Two of the independent molecules are linked into dimers by N–H···O or N–H···N hydrogen bonds. Each molecule exhibits a unique pattern of C–H···O, C–H···N, or C–H···S hydrogen bonds. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

The ETn homologous row of the epidote–törnebohmite polysomatic series is considered, which includes minerals of the epidote (n = 0) and gatelite (n = 1) supergroups and radekškodaite group (n = 2). The crystal structures of members of the series are based upon the alternation of epidote (E) and törnebohmite (T) two-dimensional modules. The aristotype structure types of the members of the row crystallise in the P21/m space group with the unit-cell parameters a ≈ 8.90, b ≈ 5.65, c ≈ (10.10 + 7.50n) Å, β ≈ 116.5° and V ≈ (455 + 338n) Å3. The general formula for the members of the row can be expressed as A2(n+1)Mn+3[Si2O7][SiO4]2n+1Xn+2 (X = O, OH and F). The structure model for the hypothetical ET3 member of the series is constructed and the general formulae are derived for the calculation of the number of atoms per unit cell and the number and multiplicities of the atom sites for any value of n. The concept of K-sequence is introduced that is analogous to the concept of a Wyckoff sequence. The general formulae for the information-based complexity parameters are derived for the ETn homologous row of the epidote–törnebohmite polysomatic series with different parities of n. The present absence of the members of the series with n > 2 reflects the entropic restrictions on the polysomatic series that confirm the principle of maximal simplicity for modular inorganic structures.

The crystal structure of cabotegravir has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Cabotegravir crystallizes in space group P21212 (#18) with a = 31.4706(11), b = 13.4934(3), c = 8.43811(12) Å, V = 3,583.201(18) Å3, and Z = 8 at 298 K. The crystal structure consists of stacks of roughly parallel molecules along the c-axis. The molecules form layers parallel to the bc-plane. O–H···O hydrogen bonds link one of the two independent molecules into chains along the b-axis. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD®) for inclusion in the Powder Diffraction File™ (PDF®).

Two uranyl carbonate silicate minerals have been studied in detail, lepersonnite-(Gd) and the new mineral lepersonnite-(Nd). Both minerals originate from Katanga province in the Democratic Republic of Congo (Africa): lepersonnite-(Gd) from the Shinkolobwe mine (type locality) and lepersonnite-(Nd) from the Swambo mine (type locality) and Shinkolobwe mine. Each occurs as radial to acicular aggregates composed of long prismatic, thin crystals, as the products of hydration–oxidation weathering of uraninite. A detailed description of the chemical and physical properties of lepersonnite-(Nd) is provided, including the thermal analysis of the -(Gd) member. Moreover, Raman and infrared spectroscopy data are provided for both minerals. The crystal structure of lepersonnite-(Gd) has been solved based on 3D electron diffraction data. According to the best dataset at 95 K, lepersonnite-(Gd) is orthorhombic, with a = 11.838(134) Å, b = 15.822(333) Å, c = 39.147(190) Å and V = 7353(282) Å3 (Z = 4). The dynamic refinement of the crystal structure (Robs/wRobs = 0.1204/0.1088 and Rall/wRall = 0.1204/0.1088 for 3090/50507 observed/all reflections and 247 refined parameters) revealed a large complex sheet structure with structural units defining a new lepersonnite topology. It contains infinite sheets of uranyl polyhedra, planar CO3 groups, protonated Si-tetrahedra, and Gd3+ polyhedra, and a thick interlayer hosted with H2O and partially occupied Ca2+ sites. Based on the structure refinement, bond-valence considerations, and new electron microprobe data, we infer that the ideal formula of lepersonnite-(Gd) is [Ca0.5Gd0.5(H2O)18(OH)1.5] [Gd(UO2)12(SiO3OH)2(CO3)4(OH)10O2(H2O)5]. On the basis of their closely related powder X-ray diffraction patterns and the similar behaviour of Nd and Gd, we expect the two minerals to adopt the same structures, apart from Ca, which was absent in lepersonnite-(Nd). The ideal formula for lepersonnite-(Nd) is [Nd(H2O)18(OH)2][Nd(UO2)12(SiO3OH)2(CO3)4(OH)10O2(H2O)5].

The new mineral barronite (IMA 2024-053), (□1.5Ba0.5)2(UO2)2Si5O12(OH)·2H2O, was found in the material from the Menzenschwand uranium deposit, Black Forest Mts., Germany, where it occurs as globular/acicular aggregates, consisting of long-prismatic crystals, up to 0.3 mm in length, in baryte and quartz-based gangue. Barronite is not associated with any other supergene minerals. Crystals are pale yellow with a colourless to pale yellow streak. Nevertheless, some of the crystals have a brown-orange tint, caused by Fe–Si-gels. The tenacity is brittle, the Mohs hardness is 1–2. The mineral has distinct cleavage on {100}; the fracture is uneven. Barronite is biaxial (+), with α = 1.599(2), β = 1.607(2), γ = 1.617(3); and 2V (meas.) = 86°. Optical orientation is X = b, Y ˄ a ≈ 3° in the obtuse angle β. Dispersion is distinct r>v. Pleochroism is distinct in hues of pale yellow, X<Y<Z. Electron microprobe analyses provided (based on 19 O atoms) (□1.369Ba0.345K0.165Ca0.086Pb0.024Fe0.011)Σ2.000(U0.996O2)2Si4.989O12(OH)·2H2O. Barronite is monoclinic, C2/m, a = 14.2115(11) Å, b = 14.0169(19) Å, c = 9.6545(8) Å, β = 111.59(6)°, with V = 1788.2(8) Å3 (Z = 4), refined from the corrected 3D ED data at 94K. The crystal structure refinement (R1 = 0.0791 for 6596 [I > 3σ(I)] reflections) refined from the 3D ED data confirmed that barronite has the same structural architecture as weeksite; however, it contains less H2O in the channels of the uranyl-silicate framework structure.

Aluminium-rich tourmaline can contain significant amounts of Li. Until now, syntheses have not been successful in producing Li-rich tourmalines. Because it is still not clear how Li enters the Y site in tourmaline, possible short-range orders, including Li, are discussed using bond valence calculations. Structural arrangement graphs of the Y-site neighbourhood in the structure of elbaitic tourmalines were investigated to determine more information about their stability. Possible short-range ordering including Al and Li at the Y sites, with Na, Ca or □ (vacancy) at the X site, with Si (and Al or B) at the T sites and either (OH) or F at the W site were investigated. Tourmaline with varying amounts of Na but no Ca can only contain ≤1 apfu (atoms per formula unit) YLi. This is consistent with the composition of synthetic tourmaline. Tourmaline with higher Li content (Li >1 apfu) can form when Ca is included. Such tourmaline requires fluorine because more Li results in O1 underbonding, whereas more Al at the Y site leads to O1 overbonding. Underbonding of O1 is preferable for F because OH at the O1 site usually has a bond valence sum (BVS) higher than 1.00 vu (valence units) due to hydrogen bonding of H to ring oxygen atoms. Therefore, liddicoatitic tourmaline is enriched in F and is usually F-dominant. If no fluorine is available in the starting material of a tourmaline synthesis, it is likely that significant proportions of cations such as B and Al will be incorporated into the tetrahedral site. Ultimately, however, only a smaller proportion of Li can be incorporated. Tourmalines with such tetrahedral cations, which also contain a significant Ca content, could theoretically also have significant Y-site vacancies. In order to synthesise Li-rich tourmalines, we would therefore recommend that the starting material also contains both Ca and F.

The crystal structure of repotrectinib has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Repotrectinib crystallizes in the space group P212121 (#19) with a = 9.27406(5), b = 11.60810(8), c = 15.63623(8) Å, V = 1,683.306(20) Å3, and Z = 4 at 298 K. The crystal structure consists of stacks of V-shaped molecules along the b-axis. One amino group acts as a donor to the carbonyl group to link the molecules into chains along the a-axis with a graph set C1,1(8). The second amino group forms two intramolecular hydrogen bonds. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of delamanid has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Solution and refinement of the structure presented significant difficulties, and the result should be considered proposed or approximate. Delamanid crystallizes in the space group P212121 (#19) with a = 67.3701(18), b = 12.86400(9), c = 5.65187(12) Å, V = 4,898.19(14) Å3, and Z = 8 at 295 K. There are two independent delamanid molecules, with different conformations, which are essentially identical in energy. The crystal structure consists of layers of delamanid molecules perpendicular to the a-axis. The imidazooxazole ring systems stack along the b-axis, and the trifluoromethyl groups make up the boundaries of the corrugated layers. There are no classical hydrogen bonds in the crystal structure. Eight C–H···O and one C–H···N hydrogen bonds contribute to the lattice energy. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of iprodione has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Iprodione crystallizes in the space group P21/c (#14) with a = 15.6469(3), b = 22.8436(3), c = 8.67226(10) Å, β = 94.1303(7)°, V = 3,091.70(9) Å3, and Z = 8 at 298 K. The crystal structure contains clusters of four iprodione molecules. The only two classical N–H···O hydrogen bonds in the structure are both intramolecular. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of palovarotene has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Palovarotene crystallizes in the space group P-1 (#2) with a = 10.2914(4), b = 11.8318(7), c = 11.9210(5) Å, α = 66.2327(11), β = 82.5032(9), γ = 65.3772(9)°, V = 1,206.442(28) Å3, and Z = 2 at 298 K. The crystal structure consists of chains of O–H···N hydrogen-bonded palovarotene molecules along the <0,−1,1 > axis; the graph set is C1,1(14). The powder pattern has been submitted to the International Centre for Diffraction Data® for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of fruquintinib Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Fruquintinib Form I crystallizes in space group C2 (#5) with a = 35.4167(22), b = 3.90500(12), c = 26.9370(11) Å, β = 108.0290(22)°, V = 3,542.52(26) Å3, and Z = 8 at 298 K. The crystal structure consists of double layers of each of the two independent molecules parallel to the ab-plane. These layers stack along the short b-axis. N–H···N hydrogen bonds link the layers. Most of the C–H···N and C–H···O hydrogen bonds are intramolecular. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of anisomycin, C14H19NO4, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density theory functional techniques. Anisomycin crystallizes in the space group P212121 (#19) with a = 5.80382(4), b = 8.58149(6), c = 28.63508(26) Å, V = 1,426.183(27) Å3, and Z = 4 at 298 K. The crystal structure consists of layers of anisomycin molecules parallel to the ab-plane. The molecules form zig-zag chains of N–H···O and O–H···N hydrogen bonds along the a-axis. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

Phenelzine sulfate crystallizes in the space group P21/c (#14) with a = 20.7418(15), b = 5.51507(5), c = 20.6038(11) Å, β = 109.5490(25)°, V = 2,221.06(9) Å3, and Z = 8 (Ẓ̣′ = 2) at 298 K. The crystal structure consists of supramolecular double layers of cations and anions parallel to the bc-plane. The inner portion of the layers consists of the charged parts of the cations and the anions, whereas the outer surfaces consist of phenyl rings, with van der Waals interactions between the layers. The sulfate anions stack along the c-axis. Each N–H acts as a donor to at least one sulfate O atom, and each O atom acts as an acceptor in at least one N–H···O hydrogen bond. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of givinostat hydrochloride monohydrate Form I has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Givinostat hydrochloride monohydrate Form I crystallizes in the space group P21 (#4) with a = 7.98657(17), b = 8.20633(10), c = 18.2406(6) Å, β = 98.1069(13)°, V = 1,183.55(4) Å3, and Z = 2 at 298 K. The crystal structure consists of layers of cations and anions/water molecules parallel to the ab-plane. The cations stack along the a-axis, with the phenyl and naphthalene rings alternating in the stacks. Hydrogen bonds link the cations, anions, and water molecules in two-dimensional networks parallel to the ab-plane. The powder pattern has been submitted to the International Centre for Diffraction Data for inclusion in the Powder Diffraction File™ (PDF®).

The crystal structure of ethynodiol diacetate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Ethynodiol diacetate crystallizes in space group P21 (#4) with a = 17.4055(12), b = 7.25631(17), c = 19.6008(14) Å, β = 116.2471(23)°, V = 2,220.33(13) Å3, and Z = 4 at 298 K. The crystal structure consists of alternating layers of the two independent molecules parallel to the (101) plane. The molecules do not interact strongly with each other, as reflected by the low density of 1.150 g/cm3. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD) for inclusion in the Powder Diffraction File™ (PDF®).

We present the first precise determination of the crystal structure for natural canfieldite from the Youqialang lead-silver mine in Nagqu, Tibet, China, using X-ray single-crystal and powder diffraction analysis. The structure was determined and refined to R1 = 0.0375 and wR2 = 0.0986 for a total of 14,743 reflections (2090 independent reflections) with a refined structure formula Ag7.94SnS6, compatible with the empirical formula Ag8.01Sn1.10S6 from electron microprobe analyses. Canfieldite is orthorhombic, with space group Pna21, a = 15.3079(4) Å, b = 7.5549(2) Å, c = 10.7038(3) Å, V = 1237.88(6) Å3 and Z = 4. The structure is composed of isolated SnS4 tetrahedra (average Sn–S bond length of 2.378 Å) arranged in a nearly equidistant manner in three-dimensions with Sn–Sn distances from 7.46 Å to 7.75 Å (the distance along the b-axis is equal to b) and the external S atoms outside the SSn4 tetrahedra are located at the centres surrounded respectively by 6 and 4 SnS4 tetrahedra. The Ag atoms are located in the space between SnS4 tetrahedra and external S atoms in tetrahedral, triangular and linear coordinations respectively with average Ag–S distances of 2.682 Å, 2.554 Å and 2.429 Å. The AgS4 tetrahedra, AgS3 triangles and linear AgS2 share corners and/or edges to form a framework which is corner-connected to SnS4 tetrahedra. Site splitting is present for some Ag atoms with the split distances from 0.26 Å to 0.42 Å. The orthorhombic Pna21 structure of natural canfieldite has similar arrangement of SnS4 tetrahedra and external S atoms to the high temperature cubic F$\bar 4$3m structure, but they are significantly different in the locations and bonding styles of Ag atoms with all the Ag atoms being disordered in the latter. The seven strongest lines of powder X-ray diffraction include [d in Å (I/I0) (h k l)]: 3.240 (45.1) (4 1 1); 3.230 (26.8) (2 0 3); 3.107 (28.1) (4 0 2); 3.084 (100) (0 2 2); 2.724 (49.2) (3 1 3); 2.462 (24) (4 1 3); and 1.895 (54.4) (4 2 4).