cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269764
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two 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 bent 150 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.62 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. Both O–Si bond lengths are 1.63 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. Both O–Si bond lengths are 1.62 Å. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.63 Å. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.62 Å. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. The O–Si bond length is 1.63 Å.
DOI: 10.17188/1269765
title: Materials Data on HgO2 by Materials Project

description: HgO2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four HgO2 ribbons oriented in the (1, 0, 0) direction. Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.13 Å. O is bonded in a 2-coordinate geometry to one Hg and one O atom. The O–O bond length is 1.48 Å.
DOI: 10.17188/1269767
title: Materials Data on Ba2Hg3(PdO2)7 by Materials Project

description: Ba2Hg3(PdO2)7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. There are four inequivalent Pd+2.57+ sites. In the first Pd+2.57+ site, Pd+2.57+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.05 Å. In the second Pd+2.57+ site, Pd+2.57+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pd–O bond distances ranging from 2.01–2.07 Å. In the third Pd+2.57+ site, Pd+2.57+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–O bond lengths. In the fourth Pd+2.57+ site, Pd+2.57+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Pd–O bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.32 Å) and one longer (2.36 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Pd+2.57+ atoms to form distorted OBaPd3 trigonal pyramids that share corners with two equivalent OBa2Pd2 tetrahedra, corners with six OBaPd3 trigonal pyramids, and edges with two OBaPd3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ba2+ and three Pd+2.57+ atoms to form distorted OBaPd3 trigonal pyramids that share corners with two equivalent OBa2Pd2 tetrahedra, corners with six OBaPd3 trigonal pyramids, and edges with two equivalent OBaPd3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, two Pd+2.57+, and one Hg2+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Pd+2.57+ atoms to form distorted OBa2Pd2 tetrahedra that share corners with two equivalent OBa2Pd2 tetrahedra, corners with six OBaPd3 trigonal pyramids, and an edgeedge with one OBa2Pd2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Pd+2.57+, and two Hg2+ atoms.
DOI: 10.17188/1269768
title: Materials Data on AlS2(NCl2)2 by Materials Project

description: AlCl4(NS)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four AlCl4 clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.19 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1269769
title: Materials Data on Cu4Si2NiS7 by Materials Project

description: Cu4NiSi2S7 is Stannite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four equivalent SiS4 tetrahedra and corners with eight CuS4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.26 Å) Ni–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one NiS4 tetrahedra, corners with five equivalent SiS4 tetrahedra, and corners with six CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.34 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent NiS4 tetrahedra, corners with four equivalent SiS4 tetrahedra, and corners with five CuS4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.30 Å) Cu–S bond lengths. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra, corners with two equivalent NiS4 tetrahedra, and corners with nine CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.25 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the second S2- site, S2- is bonded to one Ni2+, two equivalent Cu1+, and one Si4+ atom to form corner-sharing SCu2SiNi tetrahedra. In the third S2- site, S2- is bonded to one Ni2+, two Cu1+, and one Si4+ atom to form corner-sharing SCu2SiNi tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra.
DOI: 10.17188/1269770
title: Materials Data on Na2InNiF7 (SG:62) 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: 10.17188/1269771
title: Materials Data on Rb2Ce(NO3)6 by Materials Project

description: Rb2Ce(NO3)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.44 Å. Ce4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Ce–O bond distances ranging from 2.54–2.59 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ce4+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ce4+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ce4+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Ce4+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Ce4+, and one N5+ atom.
DOI: 10.17188/1269773
title: Materials Data on TiP2Cl8O3 by Materials Project

description: TiP2O3Cl8 is Indium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiP2O3Cl8 clusters. Ti4+ is bonded to three O2- and three Cl1- atoms to form TiCl3O3 octahedra that share corners with three PCl3O tetrahedra. There are two shorter (2.05 Å) and one longer (2.24 Å) Ti–O bond lengths. There are a spread of Ti–Cl bond distances ranging from 2.23–2.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one TiCl3O3 octahedra. The corner-sharing octahedral tilt angles are 25°. The P–O bond length is 1.48 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded to two O2- and two Cl1- atoms to form PCl2O2 tetrahedra that share corners with two equivalent TiCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. Both P–O bond lengths are 1.51 Å. Both P–Cl bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. There are eight 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. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1269774
title: Materials Data on Na2Si2O5 by Materials Project

description: Na2Si2O5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.72 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1269775
title: Materials Data on BaCoF4 (SG:36) 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: 10.17188/1269776
title: Materials Data on Li2CdSiO4 by Materials Project

description: Li2CdSiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent CdO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.27 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CdO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cd2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLi2CdSi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cd2+, and one Si4+ atom to form distorted corner-sharing OLi2CdSi tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cd2+, and one Si4+ atom.
DOI: 10.17188/1269777
title: Materials Data on Sr2MnSbO6 by Materials Project

description: Sr2MnSbO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent SbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–2.89 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.97 Å) and four longer (2.01 Å) Sb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Mn3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OSr4MnSb octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mn3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Mn3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OSr4MnSb octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1269778
title: Materials Data on Fe2Pb3F12 (SG: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: 10.17188/1269780
title: Materials Data on S2NO by Materials Project

description: ONS2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ONS2 clusters. In two of the ONS2 clusters, N2- is bonded in a bent 120 degrees geometry to two S2+ atoms. There is one shorter (1.55 Å) and one longer (1.67 Å) N–S bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a single-bond geometry to one N2- atom. In the second S2+ site, S2+ is bonded in a bent 120 degrees geometry to one N2- and one O2- atom. The S–O bond length is 1.48 Å. O2- is bonded in a single-bond geometry to one S2+ atom. In two of the ONS2 clusters, N2- is bonded in a bent 120 degrees geometry to two S2+ atoms. There is one shorter (1.55 Å) and one longer (1.67 Å) N–S bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a single-bond geometry to one N2- atom. In the second S2+ site, S2+ is bonded in a bent 120 degrees geometry to one N2- and one O2- atom. The S–O bond length is 1.48 Å. O2- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1269781
title: Materials Data on Ag2NClO3 by Materials Project

description: Ag2NO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent O2- and three equivalent Cl1- atoms to form distorted AgCl3O4 pentagonal bipyramids that share corners with five equivalent AgCl2O6 hexagonal bipyramids, corners with two equivalent AgCl3O4 pentagonal bipyramids, edges with three equivalent AgCl2O6 hexagonal bipyramids, edges with four equivalent AgCl3O4 pentagonal bipyramids, and a faceface with one AgCl2O6 hexagonal bipyramid. There are two shorter (2.68 Å) and two longer (2.76 Å) Ag–O bond lengths. There are one shorter (2.78 Å) and two longer (2.83 Å) Ag–Cl bond lengths. In the second Ag1+ site, Ag1+ is bonded to six O2- and two equivalent Cl1- atoms to form distorted AgCl2O6 hexagonal bipyramids that share corners with two equivalent AgCl2O6 hexagonal bipyramids, corners with five equivalent AgCl3O4 pentagonal bipyramids, edges with three equivalent AgCl3O4 pentagonal bipyramids, faces with two equivalent AgCl2O6 hexagonal bipyramids, and a faceface with one AgCl3O4 pentagonal bipyramid. There are a spread of Ag–O bond distances ranging from 2.66–2.96 Å. There are one shorter (2.63 Å) and one longer (2.66 Å) Ag–Cl bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ag1+ and one N5+ atom. Cl1- is bonded to five Ag1+ atoms to form a mixture of corner and edge-sharing ClAg5 trigonal bipyramids.
DOI: 10.17188/1269782
title: Materials Data on Sr2SiCl2O3 by Materials Project

description: Sr2SiO3Cl2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.81 Å. There are a spread of Sr–Cl bond distances ranging from 2.97–3.00 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one Si4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Sr2+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent Sr2+ atoms.
DOI: 10.17188/1269783
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 five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. 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. 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.