cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654025
title: Materials Data on EuZrS3 by Materials Project

description: EuZrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.91–3.40 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Zr–S bond distances ranging from 2.56–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Eu2+ and two equivalent Zr4+ atoms to form distorted corner-sharing SEu2Zr2 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Eu2+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1654026
title: Materials Data on LaNb2HO7 by Materials Project

description: HLaNb2O7 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one hydrogen molecule and one LaNb2O7 sheet oriented in the (0, 0, 1) direction. In the LaNb2O7 sheet, La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are eight shorter (2.69 Å) and four longer (2.77 Å) La–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1654027
title: Materials Data on Eu3Cr by Materials Project

description: Eu3Cr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu is bonded to eight equivalent Eu and four equivalent Cr atoms to form distorted EuEu8Cr4 cuboctahedra that share corners with twelve equivalent EuEu8Cr4 cuboctahedra, edges with eight equivalent CrEu12 cuboctahedra, edges with sixteen equivalent EuEu8Cr4 cuboctahedra, faces with four equivalent CrEu12 cuboctahedra, and faces with fourteen equivalent EuEu8Cr4 cuboctahedra. All Eu–Eu bond lengths are 3.68 Å. All Eu–Cr bond lengths are 3.68 Å. Cr is bonded to twelve equivalent Eu atoms to form CrEu12 cuboctahedra that share corners with twelve equivalent CrEu12 cuboctahedra, edges with twenty-four equivalent EuEu8Cr4 cuboctahedra, faces with six equivalent CrEu12 cuboctahedra, and faces with twelve equivalent EuEu8Cr4 cuboctahedra.
DOI: 10.17188/1654028
title: Materials Data on Pr2CdAu2 by Materials Project

description: Pr2Au2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Cd atoms. There are two shorter (3.04 Å) and four longer (3.15 Å) Pr–Au bond lengths. All Pr–Cd bond lengths are 3.62 Å. Au is bonded in a 9-coordinate geometry to six equivalent Pr and two equivalent Cd atoms. Both Au–Cd bond lengths are 3.25 Å. Cd is bonded to eight equivalent Pr and four equivalent Au atoms to form a mixture of corner and face-sharing CdPr8Au4 cuboctahedra.
DOI: 10.17188/1654029
title: Materials Data on Fe(MoO5)2 by Materials Project

description: Fe(MoO5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe(MoO5)2 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.31 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.48 Å. Fe is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.82–2.47 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. In the third O site, O is bonded in a linear geometry to one Mo and one Fe atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Fe atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Fe atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom.
DOI: 10.17188/1654030
title: Materials Data on Tm(PO)2 by Materials Project

description: Tm(PO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Tm(PO)2 clusters. Tm3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Tm–O bond lengths are 2.17 Å. P+0.50+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.58 Å. O2- is bonded in a water-like geometry to one Tm3+ and one P+0.50+ atom.
DOI: 10.17188/1654031
title: Materials Data on KMn2Cr2O10 by Materials Project

description: KCr2Mn2O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.15 Å. Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Cr–O bond distances ranging from 1.61–1.71 Å. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent CrO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cr5+, and two equivalent Mn+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cr5+, and one Mn+4.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mn+4.50+ atoms.
DOI: 10.17188/1654032
title: Materials Data on Ho4MgRu by Materials Project

description: MgHo4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ho atoms to form a mixture of corner and face-sharing MgHo9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Ho bond distances ranging from 3.31–3.56 Å. There are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Ho, and three equivalent Ru atoms. All Ho–Ho bond lengths are 3.50 Å. All Ho–Ru bond lengths are 2.81 Å. In the second Ho site, Ho is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Ho, and two equivalent Ru atoms. All Ho–Ho bond lengths are 3.63 Å. Both Ho–Ru bond lengths are 2.77 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mg, ten Ho, and two equivalent Ru atoms. All Ho–Ho bond lengths are 3.62 Å. Both Ho–Ru bond lengths are 3.50 Å. Ru is bonded in a 6-coordinate geometry to nine Ho atoms.
DOI: 10.17188/1654033
title: Materials Data on MnInGaS4 by Materials Project

description: MnGaInS4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MnGaInS4 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent MnS4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are three shorter (2.36 Å) and one longer (2.51 Å) Mn–S bond lengths. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent InS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.48 Å) and three longer (2.51 Å) In–S bond lengths. Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with three equivalent MnS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent GaS6 octahedra. There are three shorter (2.53 Å) and three longer (2.64 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Mn2+ atoms. In the third S2- site, S2- is bonded to one In3+ and three equivalent Ga3+ atoms to form distorted SInGa3 trigonal pyramids that share corners with three equivalent SMnGa3 tetrahedra, corners with six equivalent SInGa3 trigonal pyramids, and edges with three equivalent SMnGa3 tetrahedra. In the fourth S2- site, S2- is bonded to one Mn2+ and three equivalent Ga3+ atoms to form SMnGa3 tetrahedra that share corners with six equivalent SMnGa3 tetrahedra, corners with three equivalent SInGa3 trigonal pyramids, and edges with three equivalent SInGa3 trigonal pyramids.
DOI: 10.17188/1654034
title: Materials Data on Li3CoO3 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: 10.17188/1654035
title: Materials Data on As2H2CCl4 by Materials Project

description: CAs2H2Cl4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twelve methylenebis(dichloroarsine) molecules. C2+ is bonded in a distorted tetrahedral geometry to two As and two H1+ atoms. There is one shorter (1.99 Å) and one longer (2.00 Å) C–As bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to one C2+ and two Cl1- atoms. There are one shorter (2.22 Å) and one longer (2.25 Å) As–Cl bond lengths. In the second As site, As is bonded in a 3-coordinate geometry to one C2+ and two Cl1- atoms. There are one shorter (2.22 Å) and one longer (2.24 Å) As–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one As atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one As atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one As atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one As atom.
DOI: 10.17188/1654036
title: Materials Data on K2NaNbF6 by Materials Project

description: K2NaNbF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent NbF6 octahedra. All K–F bond lengths are 3.08 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent NbF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.26 Å. Nb3+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–F bond lengths are 2.10 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Nb3+ atom.
DOI: 10.17188/1654037
title: Materials Data on Mn10ZnN8 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: 10.17188/1654038
title: Materials Data on Ta by Materials Project

description: Ta is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ta is bonded to six equivalent Ta atoms to form a mixture of corner and edge-sharing TaTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Ta bond lengths are 2.75 Å.
DOI: 10.17188/1654039
title: Materials Data on MgCr2Fe3Ni(PO4)6 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: 10.17188/1654040
title: Materials Data on Mg(CoO2)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: 10.17188/1654041
title: Materials Data on ThInNi by Materials Project

description: ThNiIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 11-coordinate geometry to five Ni and six In atoms. There are four shorter (3.04 Å) and one longer (3.08 Å) Th–Ni bond lengths. There are two shorter (3.25 Å) and four longer (3.38 Å) Th–In bond lengths. In the second Th site, Th is bonded in a 11-coordinate geometry to five Ni and six In atoms. There are a spread of Th–Ni bond distances ranging from 3.03–3.07 Å. There are a spread of Th–In bond distances ranging from 3.25–3.39 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Th and three In atoms. There are one shorter (2.84 Å) and two longer (2.85 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Th and six In atoms. All Ni–In bond lengths are 2.75 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to six Th, four Ni, and two equivalent In atoms. Both In–In bond lengths are 3.15 Å. In the second In site, In is bonded in a 12-coordinate geometry to six Th, four Ni, and two In atoms. The In–In bond length is 3.14 Å.
DOI: 10.17188/1654043
title: Materials Data on CrAgSn(SeS)2 by Materials Project

description: CrAgSn(SeS)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cr3+ is bonded to three Se2- and three S2- atoms to form CrSe3S3 octahedra that share corners with six AgSe4 tetrahedra, edges with two equivalent CrSe3S3 octahedra, and edges with four equivalent SnSe3S3 octahedra. There are one shorter (2.55 Å) and two longer (2.58 Å) Cr–Se bond lengths. There are one shorter (2.44 Å) and two longer (2.46 Å) Cr–S bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with six equivalent CrSe3S3 octahedra and corners with six equivalent SnSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are two shorter (2.56 Å) and two longer (2.57 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with six equivalent CrSe3S3 octahedra and corners with six equivalent SnSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are two shorter (2.58 Å) and two longer (2.62 Å) Ag–S bond lengths. Sn4+ is bonded to three Se2- and three S2- atoms to form SnSe3S3 octahedra that share corners with six AgSe4 tetrahedra, edges with two equivalent SnSe3S3 octahedra, and edges with four equivalent CrSe3S3 octahedra. There are two shorter (2.73 Å) and one longer (2.75 Å) Sn–Se bond lengths. There are one shorter (2.61 Å) and two longer (2.62 Å) Sn–S bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+, one Ag1+, and two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Cr3+, one Ag1+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeCr2AgSn trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Ag1+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr3+, one Ag1+, and one Sn4+ atom.
DOI: 10.17188/1654044
title: Materials Data on TaFeO4 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: 10.17188/1654045
title: Materials Data on Cs2TlCuF6 by Materials Project

description: Cs2CuTlF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CuF6 octahedra, and faces with four equivalent TlF6 octahedra. All Cs–F bond lengths are 3.18 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.09 Å. Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.40 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Cu1+, and one Tl3+ atom.
DOI: 10.17188/1654046
title: Materials Data on Ce3Ho by Materials Project

description: HoCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Ce atoms to form HoCe12 cuboctahedra that share corners with twelve equivalent HoCe12 cuboctahedra, edges with twenty-four equivalent CeCe8Ho4 cuboctahedra, faces with six equivalent HoCe12 cuboctahedra, and faces with twelve equivalent CeCe8Ho4 cuboctahedra. All Ho–Ce bond lengths are 3.44 Å. Ce is bonded to four equivalent Ho and eight equivalent Ce atoms to form CeCe8Ho4 cuboctahedra that share corners with twelve equivalent CeCe8Ho4 cuboctahedra, edges with eight equivalent HoCe12 cuboctahedra, edges with sixteen equivalent CeCe8Ho4 cuboctahedra, faces with four equivalent HoCe12 cuboctahedra, and faces with fourteen equivalent CeCe8Ho4 cuboctahedra. All Ce–Ce bond lengths are 3.44 Å.
DOI: 10.17188/1654047
title: Materials Data on Y(NCl2)3 by Materials Project

description: (YCl6)2(N2)3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of twelve ammonia molecules and four YCl6 clusters. In each YCl6 cluster, Y3+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Y–Cl bond lengths are 2.62 Å. Cl1- is bonded in a single-bond geometry to one Y3+ atom.
DOI: 10.17188/1654049
title: Materials Data on Ti4NiS8 by Materials Project

description: Ti4NiS8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent NiS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.42 Å) and four longer (2.46 Å) Ti–S bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent NiS6 octahedra, edges with six TiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–S bond distances ranging from 2.39–2.47 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (2.39 Å) and two longer (2.40 Å) Ni–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Ni2+ atom.
DOI: 10.17188/1654050
title: Materials Data on Li3V(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: 10.17188/1654051
title: Materials Data on TeC2S2(BrN2)2 by Materials Project

description: C2Te(N2S)2(Br)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and four C2Te(N2S)2 clusters. In each C2Te(N2S)2 cluster, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.29 Å) and one longer (1.31 Å) C–N bond length. The C–S bond length is 1.85 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. Te4+ is bonded in a 2-coordinate geometry to two equivalent S2- atoms. Both Te–S bond lengths are 2.64 Å. S2- is bonded in a distorted water-like geometry to one C4+ and one Te4+ atom.