cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730408
title: Materials Data on K2Au(IO3)5 by Materials Project

description: K2Au(O3I)5 crystallizes in the orthorhombic Cmc2_1 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 2.82–3.24 Å. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Au–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.66 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.57 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.85 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Au3+, and one I5+ atom. The O–I bond length is 1.92 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.74 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one I5+ atom. The O–I bond length is 1.92 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.67 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Au3+, and one I5+ atom. The O–I bond length is 1.93 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a distorted octahedral geometry to six O2- atoms. In the fourth I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms.
DOI: 10.17188/1730409
title: Materials Data on Li5Mn4O8 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: 10.17188/1730410
title: Materials Data on Ce(PrS2)2 by Materials Project

description: Ce(PrS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Pr is bonded to eight equivalent S atoms to form distorted PrS8 hexagonal bipyramids that share corners with four equivalent PrS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent PrS8 hexagonal bipyramids, faces with four equivalent PrS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.92–3.10 Å. Ce is bonded to eight equivalent S atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight equivalent PrS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, and faces with eight equivalent PrS8 hexagonal bipyramids. There are four shorter (2.90 Å) and four longer (3.07 Å) Ce–S bond lengths. S is bonded to four equivalent Pr and two equivalent Ce atoms to form a mixture of distorted face, edge, and corner-sharing SCe2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 16–51°.
DOI: 10.17188/1730411
title: Materials Data on NaLaMgWO6 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: 10.17188/1730412
title: Materials Data on InCu3PbSe4 by Materials Project

description: Cu3InPbSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent PbSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.64 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent PbSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All In–Se bond lengths are 2.57 Å. Pb2+ is bonded to four equivalent Se2- atoms to form PbSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Pb–Se bond lengths are 2.80 Å. Se2- is bonded in a 5-coordinate geometry to three equivalent Cu1+, one In3+, and one Pb2+ atom.
DOI: 10.17188/1730413
title: Materials Data on Ca(DyTe2)2 by Materials Project

description: Ca(DyTe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six Te2- atoms to form CaTe6 octahedra that share corners with six equivalent DyTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.14 Å) and four longer (3.20 Å) Ca–Te bond lengths. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Te2- atoms to form DyTe6 octahedra that share corners with six equivalent CaTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.04 Å) and four longer (3.10 Å) Dy–Te bond lengths. In the second Dy3+ site, Dy3+ is bonded to six Te2- atoms to form DyTe6 octahedra that share edges with four equivalent CaTe6 octahedra and edges with six DyTe6 octahedra. There are four shorter (3.10 Å) and two longer (3.12 Å) Dy–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ca2+ and three Dy3+ atoms to form a mixture of edge and corner-sharing TeCa2Dy3 square pyramids. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Dy3+ atoms.
DOI: 10.17188/1730414
title: Materials Data on K3Be3B3P6O25 by Materials Project

description: (KBeB(PO4)2)6O2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four water molecules and one KBeB(PO4)2 framework. In the KBeB(PO4)2 framework, there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.79 Å) and three longer (2.81 Å) K–O bond lengths. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.01 Å) and three longer (3.07 Å) K–O bond lengths. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.00 Å) and three longer (3.07 Å) K–O bond lengths. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.64 Å) Be–O bond length. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.48 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one B, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one K, one Be, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one B, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one B and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one K, one Be, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Be, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one B and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Be, and one P atom.
DOI: 10.17188/1730415
title: Materials Data on Li3V4O7F5 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: 10.17188/1730416
title: Materials Data on YBO3 by Materials Project

description: YBO3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one B3+ atom.
DOI: 10.17188/1730417
title: Materials Data on K2Si3PbO10 by Materials Project

description: K2PbSi3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.29 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.88–3.35 Å. Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.18–2.21 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K, one Pb, and one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the third O site, O is bonded in a 1-coordinate geometry to one K, one Pb, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K, one Pb, and one Si atom. In the fifth O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two K, one Pb, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent K and two Si atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to two K, one Pb, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Pb, and one Si atom.
DOI: 10.17188/1730418
title: Materials Data on U3N by Materials Project

description: UU2N crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one U sheet oriented in the (0, 0, 1) direction and one U2N sheet oriented in the (0, 0, 1) direction. In the U sheet, U is bonded in a distorted square co-planar geometry to four equivalent U atoms. There are two shorter (4.37 Å) and two longer (4.42 Å) U–U bond lengths. In the U2N sheet, there are two inequivalent U sites. In the first U site, U is bonded in a linear geometry to two equivalent N atoms. There are one shorter (2.18 Å) and one longer (2.19 Å) U–N bond lengths. In the second U site, U is bonded in a linear geometry to two equivalent N atoms. There are one shorter (2.18 Å) and one longer (2.24 Å) U–N bond lengths. N is bonded in a distorted square co-planar geometry to four U atoms.
DOI: 10.17188/1730419
title: Materials Data on Np4Fe by Materials Project

description: Np4Fe is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Np4Fe clusters. Np is bonded in a single-bond geometry to one Fe atom. The Np–Fe bond length is 2.42 Å. Fe is bonded in a tetrahedral geometry to four equivalent Np atoms.
DOI: 10.17188/1730420
title: Materials Data on LiFeAs by Materials Project

description: LiFeAs crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with two equivalent FeAs5 trigonal bipyramids, corners with six equivalent LiAs5 trigonal bipyramids, edges with three equivalent LiAs5 trigonal bipyramids, and edges with three equivalent FeAs5 trigonal bipyramids. There are a spread of Li–As bond distances ranging from 2.37–2.66 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one Fe2+ and six As3- atoms. The Li–Fe bond length is 2.57 Å. There are three shorter (2.73 Å) and three longer (2.79 Å) Li–As bond lengths. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted body-centered cubic geometry to two equivalent Li1+ and six equivalent As3- atoms. All Fe–As bond lengths are 2.63 Å. In the second Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 trigonal bipyramids that share corners with two equivalent LiAs5 trigonal bipyramids, corners with six equivalent FeAs5 trigonal bipyramids, edges with three equivalent LiAs5 trigonal bipyramids, and edges with three equivalent FeAs5 trigonal bipyramids. There are a spread of Fe–As bond distances ranging from 2.36–2.63 Å. In the third Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to six equivalent As3- atoms. All Fe–As bond lengths are 2.60 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 11-coordinate geometry to four Li1+ and seven Fe2+ atoms. In the second As3- site, As3- is bonded in a 11-coordinate geometry to seven Li1+ and four Fe2+ atoms.
DOI: 10.17188/1730421
title: Materials Data on K2LiCrF6 by Materials Project

description: K2LiCrF6 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 LiF6 octahedra, and faces with four equivalent CrF6 octahedra. All K–F bond lengths are 2.87 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.10 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 1.96 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Cr3+ atom.
DOI: 10.17188/1730422
title: Materials Data on Li3Fe(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: 10.17188/1730423
title: Materials Data on ZnH5C9N4O5 by Materials Project

description: CZnC6N4H3O5(CH)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four medicinal charcoal molecules; eight medicinal charcoal molecules; and one ZnC6N4H3O5 sheet oriented in the (0, 0, 1) direction. In the ZnC6N4H3O5 sheet, Zn2+ is bonded in a distorted octahedral geometry to three N3- and three O2- atoms. There are a spread of Zn–N bond distances ranging from 2.11–2.25 Å. There are a spread of Zn–O bond distances ranging from 2.07–2.17 Å. There are six inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.39 Å. The C–O bond length is 1.24 Å. In the second C+1.67+ site, C+1.67+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.25 Å. In the third C+1.67+ site, C+1.67+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. In the fourth C+1.67+ site, C+1.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. In the fifth C+1.67+ site, C+1.67+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. In the sixth C+1.67+ site, C+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+1.67+ and one H1+ atom. The N–H bond length is 1.05 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Zn2+ and two C+1.67+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one Zn2+ and two C+1.67+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Zn2+ and two C+1.67+ atoms. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.68 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Zn2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.67+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+1.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+1.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C+1.67+ and one H1+ atom.
DOI: 10.17188/1730424
title: Materials Data on LiCa2Zn by Materials Project

description: LiCa2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCa2Zn ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Ca atoms. Both Li–Ca bond lengths are 3.40 Å. Ca is bonded in a linear geometry to one Li and one Zn atom. The Ca–Zn bond length is 3.27 Å. Zn is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1730425
title: Materials Data on EuC2 by Materials Project

description: EuC2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight equivalent C1- atoms. There are a spread of Eu–C bond distances ranging from 2.63–2.91 Å. C1- is bonded in a 5-coordinate geometry to four equivalent Eu2+ and one C1- atom. The C–C bond length is 1.27 Å.
DOI: 10.17188/1730426
title: Materials Data on S6N5O4 by Materials Project

description: N2S3N3S3O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four N2S3 clusters and four N3S3O4 clusters. In each N2S3 cluster, there are two inequivalent N+2.40+ sites. In the first N+2.40+ site, N+2.40+ is bonded in a bent 120 degrees geometry to two S+0.67- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. In the second N+2.40+ site, N+2.40+ is bonded in a bent 120 degrees geometry to two S+0.67- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a distorted single-bond geometry to one N+2.40+ atom. In the second S+0.67- site, S+0.67- is bonded in a distorted single-bond geometry to one N+2.40+ atom. In the third S+0.67- site, S+0.67- is bonded in a water-like geometry to two N+2.40+ atoms. In each N3S3O4 cluster, there are three inequivalent N+2.40+ sites. In the first N+2.40+ site, N+2.40+ is bonded in a bent 120 degrees geometry to two S+0.67- atoms. There is one shorter (1.56 Å) and one longer (1.69 Å) N–S bond length. In the second N+2.40+ site, N+2.40+ is bonded in a bent 120 degrees geometry to two S+0.67- atoms. There is one shorter (1.56 Å) and one longer (1.70 Å) N–S bond length. In the third N+2.40+ site, N+2.40+ is bonded in a bent 120 degrees geometry to two S+0.67- atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) N–S bond length. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded to two N+2.40+ and two O2- atoms to form corner-sharing SN2O2 tetrahedra. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the second S+0.67- site, S+0.67- is bonded to two N+2.40+ and two O2- atoms to form corner-sharing SN2O2 tetrahedra. There is one shorter (1.44 Å) and one longer (1.47 Å) S–O bond length. In the third S+0.67- site, S+0.67- is bonded in a bent 120 degrees geometry to two N+2.40+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+0.67- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+0.67- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+0.67- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+0.67- atom.