cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705959
title: Materials Data on Ca4RuN4 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: 10.17188/1705960
title: Materials Data on K2CeAuCl6 by Materials Project

description: K2CeAuCl6 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 Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent CeCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All K–Cl bond lengths are 3.87 Å. Ce3+ is bonded to six equivalent Cl1- atoms to form CeCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Cl bond lengths are 2.74 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent CeCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.73 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Ce3+, and one Au1+ atom.
DOI: 10.17188/1705961
title: Materials Data on ZnCu3H6(ClO3)2 by Materials Project

description: ZnCu3(OH)6Cl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 2.00 Å. Both Cu–Cl bond lengths are 2.94 Å. Zn2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Zn–O bond lengths are 2.13 Å. H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.06 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Zn2+, and one H1+ atom. Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms.
DOI: 10.17188/1705962
title: Materials Data on MgV(SiO3)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: 10.17188/1705963
title: Materials Data on Rb2S2NO6 by Materials Project

description: Rb2NS2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.49 Å. N2- is bonded in a bent 120 degrees geometry to two equivalent S6+ atoms. Both N–S bond lengths are 1.69 Å. S6+ is bonded to one N2- and three O2- atoms to form corner-sharing SNO3 tetrahedra. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom.
DOI: 10.17188/1705964
title: Materials Data on Ti3O7 by Materials Project

description: Ti3O7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ti3O7 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.41 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.38 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.23 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Ti atoms. In the third O site, O is bonded in a distorted single-bond geometry to two Ti atoms. In the fourth O site, O is bonded in a single-bond geometry to one Ti atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ti atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to four Ti atoms. In the seventh O site, O is bonded to four Ti atoms to form distorted corner-sharing OTi4 trigonal pyramids.
DOI: 10.17188/1705965
title: Materials Data on Li2GePd by Materials Project

description: Li2PdGe is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Pd and six equivalent Ge atoms to form distorted LiGe6Pd4 tetrahedra that share corners with six equivalent LiGe6Pd4 tetrahedra, edges with twelve equivalent LiGe4Pd6 tetrahedra, and faces with sixteen LiGe6Pd4 tetrahedra. All Li–Pd bond lengths are 2.63 Å. All Li–Ge bond lengths are 3.04 Å. In the second Li site, Li is bonded to six equivalent Pd and four equivalent Ge atoms to form distorted LiGe4Pd6 tetrahedra that share corners with six equivalent LiGe4Pd6 tetrahedra, edges with twelve equivalent LiGe6Pd4 tetrahedra, and faces with sixteen LiGe6Pd4 tetrahedra. All Li–Pd bond lengths are 3.04 Å. All Li–Ge bond lengths are 2.63 Å. Pd is bonded in a 8-coordinate geometry to ten Li and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.63 Å. Ge is bonded in a 8-coordinate geometry to ten Li and four equivalent Pd atoms.
DOI: 10.17188/1705966
title: Materials Data on Pa3H by Materials Project

description: Pa3H is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pa is bonded to eight equivalent Pa and four equivalent H atoms to form distorted PaPa8H4 cuboctahedra that share corners with twelve equivalent PaPa8H4 cuboctahedra, edges with eight equivalent HPa12 cuboctahedra, edges with sixteen equivalent PaPa8H4 cuboctahedra, faces with four equivalent HPa12 cuboctahedra, and faces with fourteen equivalent PaPa8H4 cuboctahedra. All Pa–Pa bond lengths are 3.03 Å. All Pa–H bond lengths are 3.03 Å. H is bonded to twelve equivalent Pa atoms to form HPa12 cuboctahedra that share corners with twelve equivalent HPa12 cuboctahedra, edges with twenty-four equivalent PaPa8H4 cuboctahedra, faces with six equivalent HPa12 cuboctahedra, and faces with twelve equivalent PaPa8H4 cuboctahedra.
DOI: 10.17188/1705967
title: Materials Data on Ba3(InN2)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: 10.17188/1705968
title: Materials Data on Al4(BiSe4)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: 10.17188/1705969
title: Materials Data on YbP2(HO3)3 by Materials Project

description: YbP2(HO3)3 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.51 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two equivalent O atoms. Both H–O bond lengths are 1.21 Å. In the second H site, H is bonded in a linear geometry to two equivalent O atoms. Both H–O bond lengths are 1.21 Å. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Yb and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one P and two H atoms. In the third O site, O is bonded in a single-bond geometry to one Yb atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Yb, one P, and one H atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Yb, one P, and one H atom. In the sixth O site, O is bonded in a water-like geometry to one Yb and one P atom. In the seventh O site, O is bonded in a distorted linear geometry to one Yb and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the ninth O site, O is bonded in a water-like geometry to one Yb and one P atom.
DOI: 10.17188/1705970
title: Materials Data on Ru(N3Cl)2 by Materials Project

description: Ru(N3Cl)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ru4+ is bonded to six equivalent N+0.33- atoms to form RuN6 octahedra that share faces with eight equivalent ClN12 cuboctahedra. All Ru–N bond lengths are 1.95 Å. N+0.33- is bonded in a single-bond geometry to one Ru4+ and four equivalent Cl1- atoms. All N–Cl bond lengths are 2.85 Å. Cl1- is bonded to twelve equivalent N+0.33- atoms to form ClN12 cuboctahedra that share corners with twelve equivalent ClN12 cuboctahedra, faces with six equivalent ClN12 cuboctahedra, and faces with four equivalent RuN6 octahedra.
DOI: 10.17188/1705971
title: Materials Data on BaTb by Materials Project

description: BaTb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Ba and six equivalent Tb atoms to form BaBa6Tb6 cuboctahedra that share corners with eighteen equivalent BaBa6Tb6 cuboctahedra, edges with six equivalent BaBa6Tb6 cuboctahedra, edges with twelve equivalent TbBa6Tb6 cuboctahedra, faces with eight equivalent BaBa6Tb6 cuboctahedra, and faces with twelve equivalent TbBa6Tb6 cuboctahedra. All Ba–Ba bond lengths are 3.89 Å. All Ba–Tb bond lengths are 3.94 Å. Tb is bonded to six equivalent Ba and six equivalent Tb atoms to form TbBa6Tb6 cuboctahedra that share corners with eighteen equivalent TbBa6Tb6 cuboctahedra, edges with six equivalent TbBa6Tb6 cuboctahedra, edges with twelve equivalent BaBa6Tb6 cuboctahedra, faces with eight equivalent TbBa6Tb6 cuboctahedra, and faces with twelve equivalent BaBa6Tb6 cuboctahedra. All Tb–Tb bond lengths are 3.89 Å.
DOI: 10.17188/1705973
title: Materials Data on MoP2O7 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: 10.17188/1705974
title: Materials Data on Sr3CoRuO6 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: 10.17188/1705976
title: Materials Data on Ta3TiB4 by Materials Project

description: TiTa3B4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ti3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are six shorter (2.39 Å) and one longer (2.55 Å) Ti–B bond lengths. There are three inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.39–2.59 Å. In the second Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.40–2.52 Å. In the third Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.40–2.59 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Ti3+, six Ta3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.89 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Ti3+, five Ta3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.87 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Ti3+, three Ta3+, and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta3+ and two equivalent B3- atoms.
DOI: 10.17188/1705977
title: Materials Data on Mn9(Cu3O10)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: 10.17188/1705979
title: Materials Data on GaFe2 by Materials Project

description: Fe2Ga is alpha La-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Fe is bonded to nine equivalent Fe and three equivalent Ga atoms to form FeGa3Fe9 cuboctahedra that share corners with three equivalent GaGa6Fe6 cuboctahedra, corners with nine equivalent FeGa3Fe9 cuboctahedra, edges with nine equivalent GaGa6Fe6 cuboctahedra, edges with fifteen equivalent FeGa3Fe9 cuboctahedra, faces with six equivalent GaGa6Fe6 cuboctahedra, and faces with twelve equivalent FeGa3Fe9 cuboctahedra. There are three shorter (2.61 Å) and six longer (2.65 Å) Fe–Fe bond lengths. All Fe–Ga bond lengths are 2.61 Å. Ga is bonded to six equivalent Fe and six equivalent Ga atoms to form GaGa6Fe6 cuboctahedra that share corners with six equivalent FeGa3Fe9 cuboctahedra, corners with six equivalent GaGa6Fe6 cuboctahedra, edges with six equivalent GaGa6Fe6 cuboctahedra, edges with eighteen equivalent FeGa3Fe9 cuboctahedra, faces with six equivalent GaGa6Fe6 cuboctahedra, and faces with twelve equivalent FeGa3Fe9 cuboctahedra. All Ga–Ga bond lengths are 2.65 Å.
DOI: 10.17188/1705980
title: Materials Data on Cu3P(SeS)2 by Materials Project

description: Cu3P(SeS)2 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent PSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. There are one shorter (2.42 Å) and one longer (2.44 Å) Cu–Se bond lengths. Both Cu–S bond lengths are 2.35 Å. In the second Cu1+ site, Cu1+ is bonded to two Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent PSe2S2 tetrahedra and corners with eight CuSe2S2 tetrahedra. There are one shorter (2.41 Å) and one longer (2.44 Å) Cu–Se bond lengths. There are one shorter (2.26 Å) and one longer (2.28 Å) Cu–S bond lengths. P5+ is bonded to two Se2- and two equivalent S2- atoms to form PSe2S2 tetrahedra that share corners with twelve CuSe2S2 tetrahedra. There are one shorter (2.26 Å) and one longer (2.27 Å) P–Se bond lengths. Both P–S bond lengths are 2.13 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form SeCu3P tetrahedra that share corners with four equivalent SeCu3P tetrahedra and corners with eight equivalent SCu3P tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form SeCu3P tetrahedra that share corners with four equivalent SeCu3P tetrahedra and corners with eight equivalent SCu3P tetrahedra. S2- is bonded to three Cu1+ and one P5+ atom to form SCu3P tetrahedra that share corners with four equivalent SCu3P tetrahedra and corners with eight SeCu3P tetrahedra.
DOI: 10.17188/1705982
title: Materials Data on K2YAgF6 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: 10.17188/1705983
title: Materials Data on TaWN3 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: 10.17188/1705984
title: Materials Data on LiCoSnO4 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: 10.17188/1705985
title: Materials Data on PtI5(NO)2 by Materials Project

description: PtI5(NO)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two PtI5(NO)2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Pt5+ sites. In the first Pt5+ site, Pt5+ is bonded to six I1- atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Pt–I bond distances ranging from 2.68–2.82 Å. In the second Pt5+ site, Pt5+ is bonded to six I1- atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Pt–I bond distances ranging from 2.70–2.79 Å. There are two inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a distorted single-bond geometry to one O2- and two I1- atoms. The N–O bond length is 1.15 Å. There are one shorter (2.85 Å) and one longer (2.91 Å) N–I bond lengths. In the second N2+ site, N2+ is bonded in a single-bond geometry to one O2- and one I1- atom. The N–O bond length is 1.15 Å. The N–I bond length is 2.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N2+ and one I1- atom. The O–I bond length is 3.41 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one N2+ and one I1- atom. The O–I bond length is 3.64 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Pt5+ and two equivalent O2- atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Pt5+ and two equivalent N2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Pt5+ and two equivalent N2+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Pt5+ and two equivalent O2- atoms. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Pt5+ atom. In the ninth I1- site, I1- is bonded in a distorted T-shaped geometry to two Pt5+ and one N2+ atom.
DOI: 10.17188/1705986
title: Materials Data on Al2O3 by Materials Project

description: Al2O3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Al3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.78–2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to three equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a see-saw-like geometry to four equivalent Al3+ atoms.
DOI: 10.17188/1705987
title: Materials Data on ZrTiCuO5 by Materials Project

description: CuZrTiO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.31 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ti–O bond distances ranging from 1.85–2.26 Å. Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Zr4+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing OZr2Cu2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to three equivalent Zr4+ and one Ti4+ atom to form OZr3Ti tetrahedra that share corners with six OZr2Cu2 tetrahedra and edges with three OZr3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1705988
title: Materials Data on CdH2C4(S3N2)2 by Materials Project

description: CdC4H2(N2S3)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CdC4H2(N2S3)2 sheets oriented in the (0, 1, 0) direction. Cd2+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.58 Å) and two longer (2.60 Å) Cd–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one N2- and two S2- atoms. The C–N bond length is 1.32 Å. There is one shorter (1.72 Å) and one longer (1.76 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N2- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.69 Å) and one longer (1.74 Å) C–S bond length. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second N2- site, N2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two C4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cd2+ and one C4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Cd2+ and one C4+ atom.