cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654453
title: Materials Data on RbCu3GeSe4 by Materials Project

description: RbCu3GeSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Rb1+ is bonded to four equivalent Se2- atoms to form RbSe4 tetrahedra that share corners with four equivalent GeSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Rb–Se bond lengths are 3.10 Å. Cu1+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent RbSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent GeSe4 tetrahedra. All Cu–Se bond lengths are 2.62 Å. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent RbSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ge–Se bond lengths are 2.34 Å. Se2- is bonded to one Rb1+, three equivalent Cu1+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SeRbCu3Ge trigonal bipyramids.
DOI: 10.17188/1654455
title: Materials Data on InOsO3 by Materials Project

description: OsInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Os3+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent InO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.99 Å. In3+ is bonded to twelve equivalent O2- atoms to form InO12 cuboctahedra that share corners with twelve equivalent InO12 cuboctahedra, faces with six equivalent InO12 cuboctahedra, and faces with eight equivalent OsO6 octahedra. All In–O bond lengths are 2.81 Å. O2- is bonded in a distorted linear geometry to two equivalent Os3+ and four equivalent In3+ atoms.
DOI: 10.17188/1654456
title: Materials Data on Na5V2(PO5)3 by Materials Project

description: Na5V2(PO5)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.01 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.02 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–3.02 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one V5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one V5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one V5+, and one P5+ atom.
DOI: 10.17188/1654457
title: Materials Data on Pu3Al by Materials Project

description: Pu3Al crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Pu sheets oriented in the (0, 0, 1) direction and three Pu2Al sheets oriented in the (0, 0, 1) direction. In each Pu sheet, Pu is bonded in a distorted hexagonal planar geometry to six equivalent Pu atoms. All Pu–Pu bond lengths are 2.66 Å. In each Pu2Al sheet, Pu is bonded to six equivalent Pu and three equivalent Al atoms to form distorted PuPu6Al3 cuboctahedra that share corners with nine equivalent PuPu6Al3 cuboctahedra, edges with six equivalent AlPu6Al6 cuboctahedra, edges with nine equivalent PuPu6Al3 cuboctahedra, faces with six equivalent PuPu6Al3 cuboctahedra, and faces with six equivalent AlPu6Al6 cuboctahedra. All Pu–Pu bond lengths are 2.66 Å. All Pu–Al bond lengths are 3.09 Å. Al is bonded to six equivalent Pu and six equivalent Al atoms to form AlPu6Al6 cuboctahedra that share corners with six equivalent AlPu6Al6 cuboctahedra, edges with six equivalent AlPu6Al6 cuboctahedra, edges with twelve equivalent PuPu6Al3 cuboctahedra, faces with six equivalent AlPu6Al6 cuboctahedra, and faces with twelve equivalent PuPu6Al3 cuboctahedra. All Al–Al bond lengths are 2.66 Å.
DOI: 10.17188/1654458
title: Materials Data on LiCo2(PO4)2 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: 10.17188/1654459
title: Materials Data on GaNi6Ge by Materials Project

description: Ni6GaGe crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GeNi12 cuboctahedra, edges with sixteen equivalent NiGa2Ni8Ge2 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Ga bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiGa2Ni8Ge2 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Ge bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Ga, and two equivalent Ge atoms to form NiGa2Ni8Ge2 cuboctahedra that share corners with twelve equivalent NiGa2Ni8Ge2 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. Both Ni–Ga bond lengths are 2.53 Å. Both Ni–Ge bond lengths are 2.52 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with eight equivalent GeNi12 cuboctahedra, edges with twenty-four NiNi8Ge4 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra.
DOI: 10.17188/1654463
title: Materials Data on Cs2P2Pd by Materials Project

description: Cs2PdP2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six equivalent P3- atoms. There are four shorter (3.73 Å) and two longer (3.74 Å) Cs–P bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. There are two shorter (3.66 Å) and four longer (3.98 Å) Cs–P bond lengths. Pd4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P3- atoms. All Pd–P bond lengths are 2.44 Å. P3- is bonded in a 9-coordinate geometry to six Cs1+, two equivalent Pd4+, and one P3- atom. The P–P bond length is 2.18 Å.
DOI: 10.17188/1654465
title: Materials Data on Pm3Er by Materials Project

description: ErPm3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Pm atoms to form ErPm12 cuboctahedra that share corners with twelve equivalent ErPm12 cuboctahedra, edges with twenty-four equivalent PmPm8Er4 cuboctahedra, faces with six equivalent ErPm12 cuboctahedra, and faces with twelve equivalent PmPm8Er4 cuboctahedra. All Er–Pm bond lengths are 3.62 Å. Pm is bonded to four equivalent Er and eight equivalent Pm atoms to form PmPm8Er4 cuboctahedra that share corners with twelve equivalent PmPm8Er4 cuboctahedra, edges with eight equivalent ErPm12 cuboctahedra, edges with sixteen equivalent PmPm8Er4 cuboctahedra, faces with four equivalent ErPm12 cuboctahedra, and faces with fourteen equivalent PmPm8Er4 cuboctahedra. All Pm–Pm bond lengths are 3.62 Å.
DOI: 10.17188/1654466
title: Materials Data on Si2TeN2 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: 10.17188/1654467
title: Materials Data on Ti3Co2P6WO24 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: 10.17188/1654468
title: Materials Data on NaFeCuS2 by Materials Project

description: NaCuFeS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six equivalent FeS4 tetrahedra, corners with six equivalent CuS4 tetrahedra, edges with six equivalent NaS6 octahedra, edges with three equivalent FeS4 tetrahedra, and edges with three equivalent CuS4 tetrahedra. There are three shorter (2.89 Å) and three longer (2.93 Å) Na–S bond lengths. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent NaS6 octahedra, corners with six equivalent FeS4 tetrahedra, edges with three equivalent NaS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–50°. There are one shorter (2.33 Å) and three longer (2.36 Å) Fe–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent NaS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with three equivalent NaS6 octahedra, and edges with three equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–49°. There are three shorter (2.34 Å) and one longer (2.40 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+, one Fe2+, and three equivalent Cu1+ atoms to form distorted SNa3FeCu3 pentagonal bipyramids that share corners with three equivalent SNa3Fe3Cu pentagonal bipyramids and edges with twelve SNa3FeCu3 pentagonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Na1+, three equivalent Fe2+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing SNa3Fe3Cu pentagonal bipyramids.
DOI: 10.17188/1654469
title: Materials Data on Li2SiAu by Materials Project

description: Li2AuSi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2AuSi ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to one Au2+ and one Si4- atom. The Li–Au bond length is 2.49 Å. The Li–Si bond length is 2.60 Å. Au2+ is bonded in a linear geometry to two equivalent Li1+ atoms. Si4- is bonded in a linear geometry to two equivalent Li1+ atoms.
DOI: 10.17188/1654470
title: Materials Data on Mn3Al2(SiO4)3 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: 10.17188/1654472
title: Materials Data on V2OF4 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: 10.17188/1654473
title: Materials Data on Li3Mn2Fe(BO3)3 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: 10.17188/1654475
title: Materials Data on ThUC2 by Materials Project

description: UThC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded to six equivalent C4- atoms to form UC6 octahedra that share corners with six equivalent ThC6 octahedra, edges with six equivalent UC6 octahedra, and edges with six equivalent ThC6 octahedra. The corner-sharing octahedral tilt angles are 10°. All U–C bond lengths are 2.41 Å. Th4+ is bonded to six equivalent C4- atoms to form ThC6 octahedra that share corners with six equivalent UC6 octahedra, edges with six equivalent UC6 octahedra, and edges with six equivalent ThC6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Th–C bond lengths are 2.74 Å. C4- is bonded to three equivalent U4+ and three equivalent Th4+ atoms to form a mixture of edge and corner-sharing CTh3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1654476
title: Materials Data on Fe3Rh3S8 by Materials Project

description: Fe3Rh3S8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with nine equivalent RhS6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are one shorter (2.09 Å) and three longer (2.14 Å) Fe–S bond lengths. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent RhS6 octahedra. All Fe–S bond lengths are 2.31 Å. Rh3+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent RhS6 octahedra. There are two shorter (2.39 Å) and four longer (2.40 Å) Rh–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe+2.33+ and three equivalent Rh3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe+2.33+ and two equivalent Rh3+ atoms.
DOI: 10.17188/1654477
title: Materials Data on LiFeSiO4 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: 10.17188/1654478
title: Materials Data on Li(ErGe)4 by Materials Project

description: Li(ErGe)4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.68–3.13 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.83–3.01 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.95–3.35 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Er, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Er, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Li, seven Er, and one Ge atom. The Ge–Ge bond length is 2.66 Å.
DOI: 10.17188/1654479
title: Materials Data on Tb2CoPtO6 by Materials Project

description: Tb2CoPtO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.26–2.79 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are two shorter (2.05 Å) and four longer (2.06 Å) Pt–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb3+, one Co2+, and one Pt4+ atom to form distorted corner-sharing OTb2CoPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb3+, one Co2+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb3+, one Co2+, and one Pt4+ atom.
DOI: 10.17188/1654480
title: Materials Data on Li7Mn5O12 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: 10.17188/1654481
title: Materials Data on Fe3SiNi by Materials Project

description: Fe3NiSi is beta-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six Fe, three equivalent Ni, and three equivalent Si atoms. There are two shorter (2.54 Å) and four longer (2.58 Å) Fe–Fe bond lengths. There are a spread of Fe–Ni bond distances ranging from 2.51–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.47–2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six Fe, three equivalent Ni, and three equivalent Si atoms. There are two shorter (2.54 Å) and four longer (2.58 Å) Fe–Fe bond lengths. There are a spread of Fe–Ni bond distances ranging from 2.51–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.47–2.62 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to six Fe, three equivalent Ni, and three equivalent Si atoms. There are two shorter (2.54 Å) and four longer (2.58 Å) Fe–Fe bond lengths. There are a spread of Fe–Ni bond distances ranging from 2.51–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.47–2.62 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to six Fe, three equivalent Ni, and three equivalent Si atoms. There are one shorter (2.54 Å) and two longer (2.58 Å) Fe–Fe bond lengths. There are a spread of Fe–Ni bond distances ranging from 2.51–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.47–2.62 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to six Fe, three equivalent Ni, and three equivalent Si atoms. Both Fe–Fe bond lengths are 2.58 Å. There are a spread of Fe–Ni bond distances ranging from 2.51–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.47–2.62 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to six Fe, three equivalent Ni, and three equivalent Si atoms. There are a spread of Fe–Ni bond distances ranging from 2.51–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.47–2.62 Å. Ni is bonded to nine Fe and three equivalent Si atoms to form NiFe9Si3 cuboctahedra that share corners with six equivalent NiFe9Si3 cuboctahedra, corners with nine equivalent SiFe9Ni3 cuboctahedra, faces with four equivalent SiFe9Ni3 cuboctahedra, and faces with six equivalent NiFe9Si3 cuboctahedra. All Ni–Si bond lengths are 2.28 Å. Si is bonded to nine Fe and three equivalent Ni atoms to form SiFe9Ni3 cuboctahedra that share corners with six equivalent SiFe9Ni3 cuboctahedra, corners with nine equivalent NiFe9Si3 cuboctahedra, faces with four equivalent NiFe9Si3 cuboctahedra, and faces with six equivalent SiFe9Ni3 cuboctahedra.
DOI: 10.17188/1654483
title: Materials Data on TlPC4S4(N2O)4 by Materials Project

description: TlC4(N2S)4PO4 crystallizes in the orthorhombic Cccm space group. The structure is one-dimensional and consists of four phosphoric acid molecules and two TlC4(N2S)4 ribbons oriented in the (0, 0, 1) direction. In each TlC4(N2S)4 ribbon, Tl3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.03 Å) and four longer (3.05 Å) Tl–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two equivalent N1- and one S2- atom. Both C–N bond lengths are 1.31 Å. The C–S bond length is 1.83 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two equivalent N1- and one S2- atom. Both C–N bond lengths are 1.31 Å. The C–S bond length is 1.84 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.35 Å. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tl3+ and one C4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tl3+, one C4+, and two equivalent N1- atoms.