The new mineral almagreraite (IMA2025-025), Cu2+ZnMn4+3O8, was found on the dump of the República Romana mine, Sierra Almagrera, Cuevas del Almanzora, Almería, Andalusia, Spain, where it occurs as tapering prisms or blades up to ∼0.4 mm in length, commonly forming subparallel to divergent aggregates. It is a secondary mineral associated intimately with well-crystallized blades of malachite on a matrix consisting of well-crystallized goethite and massive friable hematite. Crystals are black and opaque with submetallic lustre. The streak is dark grey with a brownish tint. The tenacity is brittle and the fracture is splintery. There are probably two cleavages (possibly {100} and {010}). The Mohs hardness is ∼5. The calculated density is 5.174 g·cm–3 based upon the empirical formula. In reflected light, the mineral is bluish grey in colour with moderate bireflectance and slightly bluish grey to a lighter bluish grey pleochroism. Electron probe microanalyses provided (Mn4+3.05Cu2+0.93Zn0.91Al0.05)Σ4.94O8. Almagreraite is orthorhombic, Pmn21, a = 5.7298(4), b = 4.9715(4), c = 9.3479(7) Å, V = 266.28(3) Å3 and Z = 2. In the crystal structure (R1 = 0.0297 for 423 I > 2σI reflections), Mn4+O6 octahedra share edges forming an octahedral sheet parallel to {001}. One in every four octahedra in the sheet is vacant, providing the sheet formula [Mn4+3O8]4–. Successive sheets are connected via bonds to Cu2+ and Zn2+ located in a layer between the sheets. The structure is similar to that of minerals of the nolanite supergroup and most notably the kamiokite group. Almagreraite is a member of a family of mixed-metal oxides with the generic formula M2Mn3O8, which are an important subject of study for the development of new materials.

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 jungite from the Hagendorf Süd pegmatite, Bavaria, has been determined using synchrotron diffraction data collected at the Australian Synchrotron microfocus beamline MX2.

The mineral has orthorhombic symmetry, space group Aba2, with cell parameters a = 11.995(2), b = 24.692(5) and c = 9.920(2) Å. The structure was refined to wRobs = 0.063 for 3558 reflections with I > 3σ(I). It is built from double heteropolyhedral layers parallel to (010) with [Ca(H2O)6]2+ hydrated cations and H-bonded H2O in the interlayer region. The heteropolyhedral layers comprise seven-member rings of corner-connected ZnO4 and PO4 tetrahedra and Fe3+2O10 dimers of edge-shared octahedra. From the refined structural model the formula is established as [Ca(H2O)6]2Zn4Fe3+8(PO4)8(OH)12(H2O)4·4H2O. The jungite specimen also contains crystals that indexed with triclinic cell parameters, a ≈ 11.95, b = 10.05, c = 9.9 Å, α ≈ 86.7, β =89.9 and γ = 83.4°. They gave poor diffraction due to multiple components with different orientations, but it was possible to extract intensity data for a single component and solve the structure. The model contains identical double heteropolyhedral layers parallel to (010) as in the orthorhombic mineral, but differs in that the Ca atoms are coordinated predominantly to layer anions. The formula obtained from the structural model is [Ca2(H2O)5]Zn4Fe3+8(PO4)8(OH)12(H2O)4·2H2O, corresponding to a dehydrated form of jungite, with a contraction in the layer spacing from 12.35 to 10.0 Å.

Tennantite-(In), Cu6(Cu5In)As4S13, was approved as a new mineral species from the Pefka epithermal ore deposit, Alexandroupolis, Evros, Western Thrace, Greece. It was identified as anhedral grains, up to 0.1 mm in size, intimately associated with roquesite, galena and tennantite-(Fe) in quartz gangue. In reflected light, tennantite-(In) is isotropic, pale grey in colour. Reflectance values for the four COM wavelengths in air are [λ (nm): R (%)]: 470: 31.2; 546: 30.7; 589: 30.5; 650: 28.8. Electron microprobe analysis gave (in wt.% – average of 7 spot analyses): Cu 43.83(95), Mn 0.22(8), Fe 0.65(46), Zn 0.57(12), Cd 0.16(5), Pb 0.26(2), As 14.38(3.00), In 5.05(59), Sb 7.74(3.08), Te 0.48(9), S 26.18(79), total 99.52(78). The empirical formula of the sample studied, recalculated on the basis of ΣMe = 16 atoms per formula unit, is Cu10.82In0.69Fe0.18Zn0.14Mn0.06Cd0.02Pb0.02As3.01Sb1.00Te0.06S12.81. Tennantite-(In) is cubic, I$\bar 4$3m, with a = 10.285(2) Å, V = 1088.1(6) Å3 and Z = 2. The five strongest reflection lines in the calculated powder X-ray diffraction pattern are [d in Å, (I), hkl]: 2.969, (100), 222; 2.571, (20), 400; 1.878, (7), 521; 1.818, (42), 440; and 1.551, (21), 622. The crystal structure of tennantite-(In) has been refined by single-crystal X-ray diffraction data to a final R1 = 0.0253 on the basis of 240 unique reflections with Fo > 4σ(Fo) and 23 refined parameters. Tennantite-(In) is isotypic with other members of the tetrahedrite group. Indium is hosted at the tetrahedrally coordinated M(1) site, in accord with the known preference of this element for tetrahedrally coordinated bonding environments.

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.