cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683298
title: Materials Data on MgSn2 by Materials Project

description: MgSn2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two MgSn2 sheets oriented in the (0, 1, 0) direction. Mg is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.04–3.29 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Mg atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg atoms.
DOI: 10.17188/1683299
title: Materials Data on ZrSn by Materials Project

description: ZrSn is gamma CuTi structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.94–3.12 Å. Sn is bonded in a 6-coordinate geometry to six equivalent Zr atoms.
DOI: 10.17188/1683300
title: Materials Data on Tm3Cu20Sb11 by Materials Project

description: Tm3Cu20Sb11 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are a spread of Tm–Sb bond distances ranging from 3.13–3.40 Å. There are four inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. There are a spread of Cu–Sb bond distances ranging from 2.65–2.72 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. There are a spread of Cu–Sb bond distances ranging from 2.69–2.76 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded in a 6-coordinate geometry to three equivalent Cu+1.20+ and three equivalent Sb3- atoms. All Cu–Cu bond lengths are 2.44 Å. All Cu–Sb bond lengths are 2.65 Å. In the fourth Cu+1.20+ site, Cu+1.20+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. There are a spread of Cu–Sb bond distances ranging from 2.68–2.78 Å. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a cuboctahedral geometry to twelve equivalent Cu+1.20+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to three equivalent Tm3+ and six Cu+1.20+ atoms. In the third Sb3- site, Sb3- is bonded in a cuboctahedral geometry to twelve equivalent Cu+1.20+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to two equivalent Tm3+ and seven Cu+1.20+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to three equivalent Tm3+ and six Cu+1.20+ atoms.
DOI: 10.17188/1683301
title: Materials Data on U2Si3Ru by Materials Project

description: U2RuSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.98–3.04 Å. In the second U5+ site, U5+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.00 Å) and four longer (3.05 Å) U–Si bond lengths. Ru2+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.41 Å) and two longer (2.42 Å) Ru–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six U5+ and three Si4- atoms. There are one shorter (2.33 Å) and two longer (2.36 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to six U5+, two equivalent Ru2+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 1-coordinate geometry to six U5+, one Ru2+, and two equivalent Si4- atoms.
DOI: 10.17188/1683302
title: Materials Data on Sn3SbSe2I5 by Materials Project

description: Sn3SbSe2I5 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two Sn3SbSe2I5 ribbons oriented in the (0, 1, 0) direction. there are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three Se2- and two equivalent I1- atoms to form distorted edge-sharing SnSe3I2 square pyramids. There are one shorter (2.75 Å) and two longer (2.91 Å) Sn–Se bond lengths. Both Sn–I bond lengths are 3.34 Å. In the second Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to three Se2- and two equivalent I1- atoms. There are one shorter (2.80 Å) and two longer (2.83 Å) Sn–Se bond lengths. Both Sn–I bond lengths are 3.54 Å. In the third Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to one Se2- and four I1- atoms. The Sn–Se bond length is 2.91 Å. There are two shorter (3.07 Å) and two longer (3.53 Å) Sn–I bond lengths. Sb3- is bonded in a 5-coordinate geometry to one Se2- and six I1- atoms. The Sb–Se bond length is 2.79 Å. There are a spread of Sb–I bond distances ranging from 3.07–3.51 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Sn4+ atoms to form distorted SeSn4 trigonal pyramids that share corners with two equivalent SeSn4 trigonal pyramids and edges with two equivalent SeSn3Sb trigonal pyramids. In the second Se2- site, Se2- is bonded to three Sn4+ and one Sb3- atom to form distorted SeSn3Sb trigonal pyramids that share corners with two equivalent SeSn3Sb trigonal pyramids and edges with two equivalent SeSn4 trigonal pyramids. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3- atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Sn4+ and two equivalent Sb3- atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to four Sn4+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Sb3- atoms.
DOI: 10.17188/1683303
title: Materials Data on Ba2Er2CuPtO8 by Materials Project

description: Er2Ba2CuPtO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.24 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one ErO7 pentagonal bipyramid, corners with two equivalent CuO5 square pyramids, edges with five ErO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one PtO6 octahedra. There are a spread of Er–O bond distances ranging from 2.28–2.41 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, edges with three equivalent ErO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Er–O bond distances ranging from 2.24–2.45 Å. Pt5+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent ErO7 pentagonal bipyramids, corners with three equivalent CuO5 square pyramids, and faces with two ErO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.04–2.10 Å. Cu1+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent PtO6 octahedra, corners with two equivalent ErO7 pentagonal bipyramids, and edges with three ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Cu–O bond distances ranging from 2.00–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+, one Er3+, one Pt5+, and one Cu1+ atom to form a mixture of distorted face, edge, and corner-sharing OBa3ErCuPt octahedra. The corner-sharing octahedra tilt angles range from 55–68°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Er3+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pt5+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded to three Ba2+, two Er3+, and one Pt5+ atom to form a mixture of distorted face and corner-sharing OBa3Er2Pt octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+, two Er3+, and one Pt5+ atom.
DOI: 10.17188/1683304
title: Materials Data on Mg3Fe3O8 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: 10.17188/1683306
title: Materials Data on Sr2LaAlO5 by Materials Project

description: LaSr2AlO5 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.80–2.90 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.77 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.77 Å. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two equivalent La3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one La3+, and one Al3+ atom. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent La3+ atoms to form corner-sharing OSr4La2 octahedra. The corner-sharing octahedra tilt angles range from 0–32°.
DOI: 10.17188/1683308
title: Materials Data on Cs3I by Materials Project

description: Cs3I crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Cs3I ribbons oriented in the (0, 0, 1) direction. Cs is bonded in an L-shaped geometry to two equivalent I atoms. Both Cs–I bond lengths are 3.94 Å. I is bonded to six equivalent Cs atoms to form distorted face-sharing ICs6 pentagonal pyramids.
DOI: 10.17188/1683310
title: Materials Data on KMo2P3O13 by Materials Project

description: KMo2P3O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.49 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.15 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–2.16 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–44°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Mo5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom.
DOI: 10.17188/1683311
title: Materials Data on Mg(IO5)2 by Materials Project

description: Mg(O5I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mg(O5I)2 sheet oriented in the (0, 0, 1) direction. Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent I atoms. There are one shorter (1.86 Å) and one longer (2.57 Å) O–I bond lengths. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a single-bond geometry to one Mg atom. In the fifth O site, O is bonded in a single-bond geometry to one Mg atom. I is bonded in a 3-coordinate geometry to four O atoms.
DOI: 10.17188/1683312
title: Materials Data on PdC4S4(IN4)2 by Materials Project

description: PdC4S4(N4I)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two PdC4S4(N4I)2 ribbons oriented in the (1, 1, 0) direction. Pd2+ is bonded in a 6-coordinate geometry to two equivalent N1- and four S2- atoms. Both Pd–N bond lengths are 2.05 Å. There are two shorter (2.36 Å) and two longer (2.90 Å) Pd–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 N1- and one S2- atom. There is one shorter (1.31 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.83 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.21 Å) and one longer (1.27 Å) C–N bond length. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.58 Å. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. In the third N1- site, N1- is bonded in a distorted bent 150 degrees geometry to one Pd2+ and one C4+ atom. In the fourth N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one I1- atom. The N–I bond length is 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Pd2+, one C4+, and one N1- atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Pd2+ and one N1- atom. I1- is bonded in a single-bond geometry to one N1- atom.
DOI: 10.17188/1683313
title: Materials Data on AuC2N3 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: 10.17188/1683314
title: Materials Data on CuGePSe by Materials Project

description: CuGePSe is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to one P3- and three equivalent Se2- atoms to form CuPSe3 tetrahedra that share corners with six equivalent CuPSe3 tetrahedra and corners with six equivalent GeP3Se tetrahedra. The Cu–P bond length is 2.24 Å. All Cu–Se bond lengths are 2.39 Å. Ge4+ is bonded to three equivalent P3- and one Se2- atom to form GeP3Se tetrahedra that share corners with six equivalent CuPSe3 tetrahedra and corners with six equivalent GeP3Se tetrahedra. All Ge–P bond lengths are 2.45 Å. The Ge–Se bond length is 2.39 Å. P3- is bonded to one Cu1+ and three equivalent Ge4+ atoms to form PCuGe3 tetrahedra that share corners with six equivalent PCuGe3 tetrahedra and corners with six equivalent SeCu3Ge tetrahedra. Se2- is bonded to three equivalent Cu1+ and one Ge4+ atom to form SeCu3Ge tetrahedra that share corners with six equivalent PCuGe3 tetrahedra and corners with six equivalent SeCu3Ge tetrahedra.
DOI: 10.17188/1683315
title: Materials Data on H4CN2O by Materials Project

description: CO(NH2)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.30–1.46 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a tetrahedral geometry to one C4+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.12 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two N3- atoms. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom.
DOI: 10.17188/1683316
title: Materials Data on DySbO4 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: 10.17188/1683317
title: Materials Data on Zn4IrN4 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: 10.17188/1683318
title: Materials Data on In2CuSe4 by Materials Project

description: CuIn2Se4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cu2+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight InSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Cu2+ and two In3+ atoms.
DOI: 10.17188/1683319
title: Materials Data on AgH20S6N5O9 by Materials Project

description: Ag(S2O3)3(NH4)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty ammonium molecules and two Ag(S2O3)3 clusters. In each Ag(S2O3)3 cluster, Ag1+ is bonded to four S2- atoms to form edge-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.78 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. The S–S bond length is 2.06 Å. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. The S–S bond length is 2.03 Å. All S–O bond lengths are 1.49 Å. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. The S–S bond length is 2.04 Å. There is two shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+ and one S2- atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one S2- atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+ and one S2- atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom.