cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697299
title: Materials Data on Cr5S8 by Materials Project

description: Cr5S8 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are four shorter (2.43 Å) and two longer (2.46 Å) Cr–S bond lengths. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are four shorter (2.41 Å) and two longer (2.44 Å) Cr–S bond lengths. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–S bond distances ranging from 2.31–2.44 Å. In the fourth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–S bond distances ranging from 2.31–2.45 Å. In the fifth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–S bond distances ranging from 2.33–2.46 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of edge and corner-sharing SCr4 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the third S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of edge and corner-sharing SCr4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the sixth S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of edge and corner-sharing SCr4 trigonal pyramids.
DOI: 10.17188/1697300
title: Materials Data on CrHO2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1697301
title: Materials Data on TbAsO2 by Materials Project

description: TbAsO2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Tb is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. There are a spread of Tb–O bond distances ranging from 2.25–2.40 Å. As is bonded in a linear geometry to two equivalent O atoms. Both As–O bond lengths are 2.08 Å. O is bonded to three equivalent Tb and one As atom to form a mixture of corner and edge-sharing OTb3As tetrahedra.
DOI: 10.17188/1697302
title: Materials Data on Zr3Si by Materials Project

description: Zr3Si crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Si atoms. There are one shorter (2.80 Å) and one longer (2.84 Å) Zr–Si bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Si atoms. There are a spread of Zr–Si bond distances ranging from 2.78–2.88 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent Si atoms. There are a spread of Zr–Si bond distances ranging from 2.76–2.91 Å. Si is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1697303
title: Materials Data on PrSCl by Materials Project

description: PrSCl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four S2- and three Cl1- atoms. There are a spread of Pr–S bond distances ranging from 2.80–2.88 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.16 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent Cl1- atoms. There are two shorter (2.84 Å) and two longer (2.94 Å) Pr–S bond lengths. There are two shorter (2.95 Å) and two longer (3.28 Å) Pr–Cl bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four S2- and three Cl1- atoms. There are a spread of Pr–S bond distances ranging from 2.80–2.91 Å. There are a spread of Pr–Cl bond distances ranging from 2.81–3.14 Å. In the fourth Pr3+ site, Pr3+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form distorted edge-sharing PrS4Cl2 pentagonal pyramids. All Pr–S bond lengths are 2.80 Å. Both Pr–Cl bond lengths are 2.91 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the second S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the third S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.
DOI: 10.17188/1697304
title: Materials Data on LiMn4O8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1697305
title: Materials Data on YbSiAu by Materials Project

description: YbAuSi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent Au1+ and six equivalent Si4- atoms to form a mixture of edge and face-sharing YbSi6Au6 cuboctahedra. All Yb–Au bond lengths are 3.13 Å. All Yb–Si bond lengths are 3.13 Å. Au1+ is bonded in a 3-coordinate geometry to six equivalent Yb3+ and three equivalent Si4- atoms. All Au–Si bond lengths are 2.56 Å. Si4- is bonded in a distorted trigonal planar geometry to six equivalent Yb3+ and three equivalent Au1+ atoms.
DOI: 10.17188/1697306
title: Materials Data on La6Mn9Al5 by Materials Project

description: La6Mn9Al5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to one Mn and five Al atoms. The La–Mn bond length is 3.22 Å. There are a spread of La–Al bond distances ranging from 3.33–3.39 Å. In the second La site, La is bonded in a 1-coordinate geometry to eight Mn and five Al atoms. There are four shorter (3.11 Å) and four longer (3.31 Å) La–Mn bond lengths. There are four shorter (3.32 Å) and one longer (3.37 Å) La–Al bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to three La, six Mn, and three equivalent Al atoms to form distorted MnLa3Mn6Al3 cuboctahedra that share corners with seven equivalent MnLa3Mn6Al3 cuboctahedra, edges with four equivalent MnLa2Mn8Al2 cuboctahedra, and faces with fourteen MnLa3Mn6Al3 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.57 Å. There are one shorter (2.58 Å) and two longer (2.66 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded to eight Mn and four equivalent Al atoms to form MnMn8Al4 cuboctahedra that share corners with four equivalent MnLa2Mn8Al2 cuboctahedra and faces with sixteen MnLa3Mn6Al3 cuboctahedra. All Mn–Mn bond lengths are 2.47 Å. All Mn–Al bond lengths are 2.61 Å. In the third Mn site, Mn is bonded to two equivalent La, eight Mn, and two equivalent Al atoms to form MnLa2Mn8Al2 cuboctahedra that share corners with four MnMn8Al4 cuboctahedra, edges with four equivalent MnLa3Mn6Al3 cuboctahedra, and faces with fifteen MnLa3Mn6Al3 cuboctahedra. There are one shorter (2.57 Å) and two longer (2.61 Å) Mn–Mn bond lengths. Both Mn–Al bond lengths are 2.64 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten La atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five La, six Mn, and one Al atom. The Al–Al bond length is 2.84 Å.
DOI: 10.17188/1697307
title: Materials Data on BaDyO3 by Materials Project

description: BaDyO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent DyO6 octahedra. All Ba–O bond lengths are 3.13 Å. Dy is bonded to six equivalent O atoms to form DyO6 octahedra that share corners with six equivalent DyO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–O bond lengths are 2.21 Å. O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Dy atoms.
DOI: 10.17188/1697308
title: Materials Data on Cs3Re6Se8(Cl3O)2 by Materials Project

description: Cs3Re6Se8(OCl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to five Se2-, one O2-, and five Cl1- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.03 Å. The Cs–O bond length is 3.18 Å. There are a spread of Cs–Cl bond distances ranging from 3.55–4.04 Å. In the second Cs1+ site, Cs1+ is bonded to six Se2-, two equivalent O2-, and four Cl1- atoms to form distorted CsSe6Cl4O2 cuboctahedra that share corners with eight ReSe4Cl square pyramids, edges with four ReSe4Cl square pyramids, and faces with two equivalent ReSe4Cl square pyramids. There are a spread of Cs–Se bond distances ranging from 3.98–4.10 Å. Both Cs–O bond lengths are 3.59 Å. There are two shorter (3.46 Å) and two longer (3.62 Å) Cs–Cl bond lengths. There are three inequivalent Re+3.83+ sites. In the first Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share corners with two equivalent CsSe6Cl4O2 cuboctahedra, an edgeedge with one CsSe6Cl4O2 cuboctahedra, and edges with four ReSe4Cl square pyramids. There are two shorter (2.51 Å) and two longer (2.54 Å) Re–Se bond lengths. The Re–Cl bond length is 2.45 Å. In the second Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share a cornercorner with one CsSe6Cl4O2 cuboctahedra, an edgeedge with one CsSe6Cl4O2 cuboctahedra, and edges with four ReSe4Cl square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.58 Å. The Re–Cl bond length is 2.42 Å. In the third Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share a cornercorner with one CsSe6Cl4O2 cuboctahedra, edges with four ReSe4Cl square pyramids, and a faceface with one CsSe6Cl4O2 cuboctahedra. There are a spread of Re–Se bond distances ranging from 2.55–2.57 Å. The Re–Cl bond length is 2.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+, three Re+3.83+, and one O2- atom. The Se–O bond length is 3.72 Å. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and three Re+3.83+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. O2- is bonded in a 1-coordinate geometry to two Cs1+, one Se2-, and three Cl1- atoms. There are a spread of O–Cl bond distances ranging from 3.12–3.60 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.83+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Re+3.83+, and two equivalent O2- atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+, one Re+3.83+, and one O2- atom.
DOI: 10.17188/1697309
title: Materials Data on KCrF3 by Materials Project

description: KCrF3 is (Cubic) Perovskite-like structured and crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent CrF6 octahedra. There are a spread of K–F bond distances ranging from 2.92–3.07 Å. Cr2+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cr–F bond distances ranging from 2.02–2.31 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Cr2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cr2+ atoms.
DOI: 10.17188/1697310
title: Materials Data on Li5Ni9O16 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1697311
title: Materials Data on Dy2MgNi2 by Materials Project

description: MgDy2Ni2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.92 Å. Dy is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are two shorter (2.84 Å) and four longer (2.88 Å) Dy–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Dy, and one Ni atom. The Ni–Ni bond length is 2.44 Å.
DOI: 10.17188/1697313
title: Materials Data on TbFe11Re by Materials Project

description: TbReFe11 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to one Re and nineteen Fe atoms. The Tb–Re bond length is 3.15 Å. There are a spread of Tb–Fe bond distances ranging from 3.02–3.27 Å. Re is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Re–Fe bond distances ranging from 2.38–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with eight equivalent FeTb2Fe9Re cuboctahedra, edges with six FeTb2Fe10 cuboctahedra, and faces with eight equivalent FeTb2Fe9Re cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Re, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, one Re, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. In the fourth Fe site, Fe is bonded to two equivalent Tb, one Re, and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeTb2Fe9Re cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.62 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Tb, one Re, and twelve Fe atoms. All Fe–Fe bond lengths are 2.88 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Re, and eleven Fe atoms. The Fe–Fe bond length is 2.39 Å.
DOI: 10.17188/1697315
title: Materials Data on ZrFeSi2 by Materials Project

description: ZrFeSi2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to four Fe and seven Si atoms. There are two shorter (3.01 Å) and two longer (3.04 Å) Zr–Fe bond lengths. There are a spread of Zr–Si bond distances ranging from 2.69–2.88 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Fe and eight Si atoms. Both Zr–Fe bond lengths are 2.93 Å. There are a spread of Zr–Si bond distances ranging from 2.72–2.87 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Fe and eight Si atoms. There are two shorter (2.95 Å) and two longer (3.07 Å) Zr–Fe bond lengths. There are a spread of Zr–Si bond distances ranging from 2.77–2.90 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Zr and six Si atoms. There are a spread of Fe–Si bond distances ranging from 2.32–2.51 Å. In the second Fe site, Fe is bonded to four Zr, two equivalent Fe, and six Si atoms to form a mixture of distorted face, edge, and corner-sharing FeZr4Fe2Si6 cuboctahedra. Both Fe–Fe bond lengths are 2.57 Å. There are a spread of Fe–Si bond distances ranging from 2.43–2.48 Å. In the third Fe site, Fe is bonded to four Zr, two equivalent Fe, and six Si atoms to form a mixture of distorted face, edge, and corner-sharing FeZr4Fe2Si6 cuboctahedra. Both Fe–Fe bond lengths are 2.57 Å. There are four shorter (2.41 Å) and two longer (2.46 Å) Fe–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to four Zr and four Fe atoms. In the second Si site, Si is bonded in a 7-coordinate geometry to three Zr, three Fe, and one Si atom. The Si–Si bond length is 2.36 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to three equivalent Zr, three Fe, and one Si atom. In the fourth Si site, Si is bonded in a 12-coordinate geometry to four Zr, two equivalent Fe, and two equivalent Si atoms. There are one shorter (2.51 Å) and one longer (2.63 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 10-coordinate geometry to six Zr, two equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.57 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Zr and four Fe atoms.
DOI: 10.17188/1697316
title: Materials Data on FePH12(CCl)4 by Materials Project

description: FeCl4(CH3)4P is Silicon tetrafluoride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is zero-dimensional and consists of two phosphonium, tetramethyl- molecules and two tetrachloroiron molecules.
DOI: 10.17188/1697318
title: Materials Data on Si5Ir4 by Materials Project

description: Ir4Si5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to seven Si+2.40- atoms to form distorted IrSi7 pentagonal bipyramids that share corners with two equivalent IrSi7 pentagonal bipyramids, corners with four equivalent IrSi6 pentagonal pyramids, edges with nine IrSi7 pentagonal bipyramids, and a faceface with one IrSi6 pentagonal pyramid. There are a spread of Ir–Si bond distances ranging from 2.43–2.69 Å. In the second Ir3+ site, Ir3+ is bonded to six Si+2.40- atoms to form distorted IrSi6 pentagonal pyramids that share corners with six equivalent IrSi6 octahedra, corners with four equivalent IrSi7 pentagonal bipyramids, edges with four equivalent IrSi7 pentagonal bipyramids, edges with two equivalent IrSi6 pentagonal pyramids, a faceface with one IrSi6 octahedra, and a faceface with one IrSi7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ir–Si bond distances ranging from 2.35–2.49 Å. In the third Ir3+ site, Ir3+ is bonded to six Si+2.40- atoms to form distorted IrSi6 octahedra that share corners with six equivalent IrSi7 pentagonal bipyramids, corners with six equivalent IrSi6 pentagonal pyramids, edges with six equivalent IrSi6 octahedra, a faceface with one IrSi7 pentagonal bipyramid, and a faceface with one IrSi6 pentagonal pyramid. There are a spread of Ir–Si bond distances ranging from 2.41–2.58 Å. In the fourth Ir3+ site, Ir3+ is bonded to seven Si+2.40- atoms to form distorted IrSi7 pentagonal bipyramids that share corners with six equivalent IrSi6 octahedra, corners with two equivalent IrSi7 pentagonal bipyramids, edges with five IrSi7 pentagonal bipyramids, edges with four equivalent IrSi6 pentagonal pyramids, and a faceface with one IrSi6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Ir–Si bond distances ranging from 2.32–2.74 Å. There are five inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Ir3+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to six Ir3+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir3+ atoms. In the fourth Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to six Ir3+ atoms. In the fifth Si+2.40- site, Si+2.40- is bonded to four Ir3+ atoms to form a mixture of distorted edge and corner-sharing SiIr4 tetrahedra.
DOI: 10.17188/1697319
title: Materials Data on Tl2Mo3SeO12 by Materials Project

description: Tl2(MoO3)3SeO3 crystallizes in the trigonal P31c space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Mo–O bond distances ranging from 1.74–2.20 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.96 Å) and three longer (3.18 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.90 Å) and three longer (3.05 Å) Tl–O bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Tl1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms.