cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267903
title: Materials Data on LiAuF4 by Materials Project

description: LiAuF4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.00–2.25 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.00–2.20 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four F1- atoms. All Au–F bond lengths are 1.97 Å. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four F1- atoms. All Au–F bond lengths are 1.97 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Au3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Au3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Au3+ atom.
DOI: 10.17188/1267905
title: Materials Data on MnCo(BiO3)2 (SG:5) 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: 10.17188/1267906
title: Materials Data on Bi5IO7 by Materials Project

description: Bi5O7I crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.20–2.79 Å. The Bi–I bond length is 3.74 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.15–2.68 Å. The Bi–I bond length is 3.89 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent I1- atoms. There are two shorter (2.21 Å) and two longer (2.25 Å) Bi–O bond lengths. Both Bi–I bond lengths are 3.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Bi3+ and one I1- atom. The O–I bond length is 3.61 Å. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. I1- is bonded in a 6-coordinate geometry to six Bi3+ and two equivalent O2- atoms.
DOI: 10.17188/1267907
title: Materials Data on BaFeF4 by Materials Project

description: BaFeF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.02 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 5–42°. There are a spread of Fe–F bond distances ranging from 2.02–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Fe2+ atom.
DOI: 10.17188/1267908
title: Materials Data on Ho(Mo3S4)2 (SG:148) 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: 10.17188/1267910
title: Materials Data on K(OsO3)2 by Materials Project

description: KOs2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.21 Å. There are two inequivalent Os+5.50+ sites. In the first Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Os–O bond distances ranging from 1.93–1.99 Å. In the second Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Os–O bond distances ranging from 1.89–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Os+5.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Os+5.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+ and two Os+5.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Os+5.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Os+5.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Os+5.50+ atoms.
DOI: 10.17188/1267911
title: Materials Data on TiS by Materials Project

description: TiS is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ti–S bond lengths are 2.48 Å. S2- is bonded to six equivalent Ti2+ atoms to form a mixture of distorted edge and corner-sharing STi6 pentagonal pyramids.
DOI: 10.17188/1267912
title: Materials Data on Na3LuSi2O7 by Materials Project

description: Na3LuSi2O7 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one LuO6 octahedra, a cornercorner with one LuO6 pentagonal pyramid, corners with two equivalent NaO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LuO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Na–O bond distances ranging from 2.33–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.51 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.57 Å. In the fourth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.25 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent NaO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are three shorter (2.20 Å) and three longer (2.21 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six equivalent O2- atoms to form distorted LuO6 pentagonal pyramids that share corners with six equivalent NaO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. All Lu–O bond lengths are 2.24 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LuO6 octahedra, a cornercorner with one LuO6 pentagonal pyramid, a cornercorner with one SiO4 tetrahedra, and corners with four equivalent NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1267913
title: Materials Data on RbFeF3 by Materials Project

description: RbFeF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent FeF6 octahedra. All Rb–F bond lengths are 2.98 Å. Fe2+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1267914
title: Materials Data on PNClF by Materials Project

description: PNClF crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four PNClF clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3-, one Cl1-, and one F1- atom to form distorted corner-sharing PN2ClF tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Cl bond length is 2.00 Å. The P–F bond length is 1.57 Å. In the second P5+ site, P5+ is bonded to two N3-, one Cl1-, and one F1- atom to form distorted corner-sharing PN2ClF tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Cl bond length is 1.99 Å. The P–F bond length is 1.57 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1267915
title: Materials Data on Na2MnGaF7 (SG:152) 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: 10.17188/1267916
title: Materials Data on LaNb2ClO6 by Materials Project

description: LaNb2O6Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of La–O bond distances ranging from 2.31–2.73 Å. There are one shorter (2.94 Å) and one longer (2.98 Å) La–Cl bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent NbClO5 square pyramids. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.97 Å) and four longer (2.02 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to five O2- and one Cl1- atom to form distorted corner-sharing NbClO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Nb–O bond distances ranging from 1.81–2.03 Å. The Nb–Cl bond length is 2.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Nb5+ atom. Cl1- is bonded in a 7-coordinate geometry to two equivalent La3+ and one Nb5+ atom.
DOI: 10.17188/1267917
title: Materials Data on Ba3BPO7 by Materials Project

description: Ba3BPO7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.24 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.82 Å) and six longer (2.97 Å) Ba–O bond lengths. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one P5+ atom.
DOI: 10.17188/1267920
title: Materials Data on SiC(ClF)3 by Materials Project

description: CCl3SiF3 is Ammonia-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four fluoroform molecules and four trichlorosilane molecules.
DOI: 10.17188/1267921
title: Materials Data on BiAsPbO5 by Materials Project

description: PbBiOAsO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.05 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.47 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Pb2+, one Bi3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+, one Bi3+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one As5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form distorted edge-sharing OBi2Pb2 tetrahedra.
DOI: 10.17188/1267922
title: Materials Data on CaZr(PO4)2 by Materials Project

description: CaZr(PO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.85 Å. Zr4+ is bonded to seven O2- atoms to form ZrO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO7 pentagonal bipyramids and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO7 pentagonal bipyramids. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Zr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Zr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Zr4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one P5+ atom.
DOI: 10.17188/1267923
title: Materials Data on CuSb2(XeF5)4 by Materials Project

description: CuSb(Xe2F7)2SbF6 crystallizes in the tetragonal I-4 space group. The structure is one-dimensional and consists of two SbF6 clusters and two CuSb(Xe2F7)2 ribbons oriented in the (0, 0, 1) direction. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In each CuSb(Xe2F7)2 ribbon, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.18 Å) Xe–F bond lengths. Cu is bonded to six F atoms to form CuF6 octahedra that share corners with two equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and two longer (2.30 Å) Cu–F bond lengths. Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.95 Å) Sb–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Xe and one Cu atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a linear geometry to one Cu and one Sb atom.
DOI: 10.17188/1267924
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the hexagonal P622 space group. The structure is three-dimensional. Si4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.60–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1267925
title: Materials Data on Ba5Os3ClO15 by Materials Project

description: Ba5(OsO5)3Cl crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.27 Å. There are one shorter (3.46 Å) and one longer (3.65 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.83 Å. Os7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There is one shorter (1.75 Å) and four longer (1.87 Å) Os–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Os7+ atom. In the second O2- site, O2- is bonded to three Ba2+ and one Os7+ atom to form a mixture of distorted edge and corner-sharing OBa3Os tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, one Os7+, and one Cl1- atom. The O–Cl bond length is 3.47 Å. Cl1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ and three equivalent O2- atoms.
DOI: 10.17188/1267926
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the ninth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.