The crystal structure of resmetirom heminonahydrate Form CSI has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Form CSI had been described previously as a dihydrate. Resmetirom heminonahydrate Form CSI crystallizes in space group P-1 (#2) with a = 11.3094(23), b = 15.158(6), c = 16.570(7) Å, α = 67.405(13), β = 74.425(7), γ = 69.526(7)°, V = 2,427.2(4) Å3, and Z = 4 at 298 K. The crystal structure consists of layers of resmetirom molecules parallel to the bc-plane. These layers are separated by water-rich layers also parallel to the bc-plane. A strong N–H···O links the two resmetirom molecules. The equivalent amino group in the other molecule acts as a donor to a water molecule. A number of C–H···O and C–H···N hydrogen bonds also contribute to the lattice energy. Water molecules act as donors to both O and N in the resmetirom molecules. The structure is more complicated than a hydrogen-bonded framework of resmetirom molecules with water in the pores. 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 fluvoxamine hydrogen maleate has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Fluvoxamine maleate crystallizes in space group P21/c (#14) with a = 21.6310(15), b = 5.3180(4), c = 19.5555(15) Å, β = 99.979(5)°, V = 2,215.48(25) Å3, and Z = 4 at 298 K. The crystal structure consists of alternating double layers of cations and anions parallel to the bc-plane. Hydrogen bonds link the layers of anions and cations parallel to the bc-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 Form A of dequalinium chloride has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Dequalinium chloride Form A crystallizes in space group P42212 (#94) with a = 26.2671(8), c = 9.1119(4) Å, V = 6,286.9(4) Å3, and Z = 8 at 298 K. Despite the conventional representation of the cation, the ring N atoms are not positively charged. The positive charges are distributed on the ring carbon atoms ortho and para to these N atoms. The central decyl chain conformation is more kinked than the all-trans that might be expected in the solid state, but contains only one unusual torsion angle. The crystal structure consists of an array of dequalinium cations, with chloride anions located in regions between the cations. There are short stacks of roughly parallel rings in multiple directions. There is only one classical hydrogen bond in the structure, N–H···Cl between one of the amino groups and one of the chloride anions. Several C–H···Cl hydrogen bonds are prominent, involving ring, chain, and methyl hydrogen atoms as donors. Particularly noteworthy are the hydrogen bonds from the first and second C atoms at each end of the decyl chain. 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 protriptyline hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Protriptyline hydrochloride crystallizes in space group P21/n (#14) with a = 10.10772(19), b = 32.0908(6), c = 10.45302(21) Å, β = 92.8748(10)°, V = 3,386.33(15) Å3, and Z = 8 at 298 K. The crystal structure contains the expected N–H···Cl hydrogen bonds, which link the cations and anions into crankshaft-shaped chains along the c-axis. The cations and the anions form layers parallel to the ac-plane, with van der Waals interactions between the layers. 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 racemic afoxolaner has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional theory techniques. Afoxolaner crystallizes in space group P21/a (#14) with a = 9.6014(6), b = 14.0100(11), c = 39.477(10) Å, β = 94.389(7)°, V = 5,294.7(17) Å3, and Z = 8 at 298 K. The crystal structure consists of layers of molecules parallel to the ab-plane. The boundaries of the layers are rich in halogens. Within the layers, there is parallel stacking of rings along both the a- and b-axes. Two classical N–H···O hydrogen bonds link the two independent molecules into dimers. The powder pattern has been submitted to the International Centre for Diffraction Data (ICDD®) for inclusion in the Powder Diffraction File™ (PDF®).

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®).

Ranunculite is a rare supergene hydrated aluminium uranyl phosphate reliably reported only from the type locality – the Kobokobo pegmatite in the Sud-Kivu province, Democratic Republic of Congo; its structure has remained unknown until now. Based on 3D electron diffraction data, ranunculite is monoclinic, with a C-centred unit cell: a = 11.1812(7) Å, b = 17.9281(5) Å, c = 17.91548(16) Å, β = 98.350(4)°, and V = 3553.2(2) Å3 (Z = 4). The structure (C2/c) was refined kinematically to R1 = 0.4114 for 1697 unique observed reflections. The structure of ranunculite is based upon infinite uranyl-phosphate sheets of novel topology. The two-dimensional representation of the structural unit consists of hexagons (occupied by U6+), pentagons (occupied by U6+), squares (occupied by Al3+) and triangles (occupied by P5+). Those sheets are stacked perpendicular to c; the interplanar distance is ~9.5 Å. They result from the clusters of edge-sharing uranyl hexagonal and pentagonal bipyramids linked by Al-octahedra and PO4 tetrahedra. The decoration of the sheets is unique but somewhat resembles the arrangement (of U-clusters, squares and triangles) observed in bijvoetite and lepersonnite topologies; the ring symbol is 61514232. In the interlayer, there are two Al3+-hosting sites (one [6]- and [5]-coordinated; the pyramidal one is only partially occupied), as well as isolated H2O groups. There is an extensive network of hydrogen bonds; adjacent sheets are either held by hydrogen bonds only or by tetramers of Al-polyhedra when occupied (through shared O19). This arrangement most probably causes a poor crystallinity of ranunculite (which gives rise to stacking faults observed in the powder diffraction data).

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®).

Iron silicides, including hapkeite (Fe2Si), are rare minerals found in both terrestrial and extraterrestrial environments. In this study, we present the discovery of trigonal Fe2Si in glass from the Blackville site, South Carolina, USA, in a discrete, deeply buried layer where it is associated with suessite and other impact-related materials. The site has been previously studied for its rich assemblage of Fe–Si spherules, platinum, iridium and nanodiamonds. Using advanced micro-computed tomography, scanning electron microscopy, electron microprobe analysis, and single-crystal X-ray diffraction, we have characterised the crystal structure of trigonal Fe2Si, identifying it as a distinct phase from the cubic hapkeite. The high concentrations of V, Ti and P in trigonal Fe2Si and its co-occurrence with suessite suggest an impact-related origin or a lightning strike. Anthropogenic processes, although unlikely, cannot yet be completely ruled out. While this compound represents a new polymorph of Fe2Si, we refrain at this time from proposing it as a new mineral species to the International Mineralogical Association (IMA) because of remaining uncertainties about its formation. Further research is needed to determine whether this trigonal Fe2Si was produced by natural processes or by anthropogenesis.

Fanfaniite, Ca4Mn2+Al4(PO4)6(OH)4·12H2O, from the Hühnerkobel pegmatite mine, Bavaria, has been characterised by chemical analyses and synchrotron single-crystal diffraction. The average crystal structure was refined in space group C2/c (cell parameters a = 10.055(2), b = 24.132(5), c = 6.2590(10) Å, β = 91.35(3)°) to compare with reported monoclinic structures of other calcioferrite-group minerals with general formula Ca4AB4(PO4)6(OH)4·12H2O, A = Mn2+, Fe2+, Mg, B = Al, Fe3+. The average structure contains disordered half-occupied A sites and associated coordinated water molecules. The diffraction data for fanfaniite contains weak reflections that violate the c-glide condition, as also reported for montgomeryite, and in addition contains extremely weak, diffuse reflections requiring a doubling of a, as reported for kingsmountite. Structure refinements were conducted for the noncentrosymmetric C2 model used for montgomeryite and for the P$\bar 1$ model used for kingsmountite. The fanfaniite diffraction data is better explained by the triclinic model with doubled a cell parameter, although the extent of ordering of the A-site cations is considerably lower (56%) than reported for kingsmountite (85%). If the C2 model contributes, it can only be at the scale of the unit cell.

Selenodantopaite is a new mineral species discovered in a sample collected from the mine dumps of the abandoned Princ Evžen deposit near Potůčky, the Krušné hory Mts., Czech Republic. Selenodantopaite occurs as anhedral grains, up to 100 μm in size, in a quartz gangue with abundant coffinitized uraninite, chalcopyrite and pyrite; it is also associated with bohdanowiczite, unnamed selenide (Bi,Ag)3(Se,S,Te)4, minerals of the galena–clausthalite solid solution, sphalerite and tennantite-(Fe). Selenodantopaite is dark grey, with metallic lustre. Mohs hardness is ca. ∼3½, calculated density is 7.403 g.cm–3. In reflected light, selenodantopaite is white to light grey; bireflectance and pleochroism are weak, anisotropy is distinct with light bluish white – light purplish brown rotation tints. Internal reflections were not observed. Reflectance values for the four COM wavelengths of selenodantopaite in air [Rmax, Rmin (%) (λ in nm)] are: 48.3, 44.9 (470); 48.8, 45.3 (546); 48.4, 45.1 (589); and 47.7, 44.6 (650). The empirical formulae, based on electron-microprobe analyses, are Cu0.24(4)Ag5.09(7)Fe0.17(5)Pb0.51(4)Bi12.32(21)Se15.11(21)S6.89(21) and Cu0.05(3)Ag5.23(11)Fe0.06(4)Pb0.62(12)Bi12.38(13)Se14.77(16)S7.23(16) for Cu-bearing and Cu-poor variety, respectively. The ideal formula is Ag5Bi13Se22 (Z = 1), which requires (in wt.%) Ag 10.80, Bi 54.41, and Se 34.79, total 100.00. Selenodantopaite is monoclinic, C2/m, with unit-cell parameters a = 13.670(4), b = 4.1400(11), c = 19.282(6) Å, β = 106.385(11)° and V = 1046.9(5) Å3. According to the single-crystal X-ray diffraction data (R1 = 0.0625), the crystal structure of selenodantopaite is isotypic with that of dantopaite and it is composed by two kinds of slabs, parallel to (001), i.e. a PbS-like thick slab and a thin slab, following the classical structural scheme of pavonite homologues. Selenodantopaite is named in accord with its composition and its relationship with dantopaite. The mineral and its name have been approved by the Commission on New Minerals, Nomenclature and Classification of the International Mineralogical Association (2023-092)

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 new mineral wiperamingaite, NaCaFe3+Al(PO4)F5(OH)·H2O, was found at the Wiperaminga Hill West Quarry, Boolcoomatta Reserve, Olary Province, South Australia, Australia where it has formed by hydrothermal alteration of triplite–zwieselite. Wiperamingaite occurs in a matrix of quartz, minor triplite and pyrite in association with fluorite, bermanite, leucophosphite and phosphosiderite. Crystals are transparent to translucent, brownish-orange to brownish-pink tablets, up to 0.25 mm across. The mineral has a white streak and vitreous lustre. It is brittle with a splintery fracture. The calculated density is 3.11 g/cm3. Optically, the mineral is biaxial (–) with α = 1.538(2), β = 1.599(2), γ = 1.614(2) (white light); 2V = 52(2)°; distinct r > v dispersion; orientation: X = a, Y = b, Z = c; pleochroism: X colourless, Y brown yellow, Z yellow; Y > Z > X.

Electron microprobe analysis provided the empirical formula Na0.97Ca1.01Fe3+0.92Al1.11(PO4)0.97F4.85(OH)1.32·0.95H2O. Wiperamingaite is orthorhombic, P212121, a = 5.3537(11), b = 5.5911(11), c = 26.279(5) Å, V = 786.6(3) Å3 and Z = 4. The structure of wiperamingaite contains chains of cis-corner connected Feφ6 octahedra (φ = O, OH and H2O) running parallel to [010] decorated with corner-connected PO4 tetrahedra. Adjacent chains link by corner-connection between the octahedra and tetrahedra to form sheets parallel to the (001) plane. Alφ6 octahedra (φ = O and F) attach to both sides of the sheets via corner-sharing with PO4 tetrahedra. Naφ11 polyhedra share edges and faces to form a layer between the sheets that links to the sheets via Alφ6 octahedra and Caφ8 polyhedra.

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®).

The evolution of the crystal structure and mechanical behavior of Ca-montmorillonite (Ca-Mnt) under varying degrees of hydration is crucial for understanding its swelling properties. The objective of the present study was to investigate systematically the microstructural changes and stress–strain response of Ca-Mnt through molecular dynamics (MD) simulations, supplemented by experimental validation. By employing stress–strain hysteresis curves, the equivalent damping ratio was characterized by quantifying the impact of hydration on energy dissipation. The results indicated that, within the investigated hydration range, the absolute value of the mean H2O–Mnt interfacial interaction energy decreased with increasing hydration; as the water content increased from 300 mgwater per gclay to 420 mgwater per gclay, the average interfacial energy was reduced by ~2.65 eV Å–2. Hydration had a significant influence on the mechanical properties of Ca-Mnt, particularly in the Z-direction, in which the tensile strength decreased, whereas the compressive strength increased with greater degrees of hydration. The stress–strain hysteresis curves shifted progressively to the right as hydration intensified, demonstrating pronounced non-linearity and energy dissipation characteristics. The equivalent damping ratio initially decreased and then increased with increasing degrees of hydration, highlighting the dual effect of hydration on energy dissipation. This study validates the reliability of the simulation results and provides theoretical insights for understanding the hydration-induced expansion mechanisms of montmorillonite and its engineering applications.