cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267870
title: Materials Data on TcXeO4F5 by Materials Project

description: Xe(OF)2TcO2F3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four Xe(OF)2 clusters and two TcO2F3 ribbons oriented in the (0, 0, 1) direction. In each Xe(OF)2 cluster, Xe is bonded in a see-saw-like geometry to two equivalent O and two F atoms. Both Xe–O bond lengths are 1.86 Å. There are one shorter (2.05 Å) and one longer (2.10 Å) Xe–F bond lengths. O is bonded in a single-bond geometry to one Xe atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In each TcO2F3 ribbon, Tc is bonded to two O and four F atoms to form distorted corner-sharing TcO2F4 octahedra. The corner-sharing octahedral tilt angles are 23°. Both Tc–O bond lengths are 1.68 Å. There are a spread of Tc–F bond distances ranging from 1.88–2.14 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Tc atom. In the second O site, O is bonded in a single-bond geometry to one Tc atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Tc atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Tc atoms.
DOI: 10.17188/1267871
title: Materials Data on Pr2Ti3(ClO4)2 by Materials Project

description: Pr2Ti3(O4Cl)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.68 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.80–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Ti4+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.
DOI: 10.17188/1267873
title: Materials Data on TiSCl6O by Materials Project

description: (TiSOCl5)2Cl2 is alpha carbon monoxide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two TiSOCl5 clusters. In each TiSOCl5 cluster, Ti4+ is bonded in a 4-coordinate geometry to one O2- and three Cl1- atoms. The Ti–O bond length is 2.54 Å. There are a spread of Ti–Cl bond distances ranging from 1.84–2.34 Å. S4+ is bonded in a 3-coordinate geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.88 Å. There are one shorter (2.12 Å) and one longer (2.29 Å) S–Cl bond lengths. O2- is bonded in a 2-coordinate geometry to one Ti4+ and one S4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1267874
title: Materials Data on CaSiBHO5 by Materials Project

description: CaBSiO4(OH) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.73 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one B3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one B3+, and one Si4+ atom.
DOI: 10.17188/1267875
title: Materials Data on Y4TiSi2(O3F2)3 by Materials Project

description: Y4TiSi2(O3F2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to two O2- and five F1- atoms to form YO2F5 pentagonal bipyramids that share a cornercorner with one YO2F5 pentagonal bipyramid, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent YO2F5 pentagonal bipyramids. There are one shorter (2.24 Å) and one longer (2.29 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.21–2.32 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to five O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.50 Å. There are one shorter (2.21 Å) and two longer (2.36 Å) Y–F bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There is two shorter (1.90 Å) and four longer (2.00 Å) Ti–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent YO2F5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There is two shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms.
DOI: 10.17188/1267876
title: Materials Data on AsXeF11 by Materials Project

description: XeF5AsF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AsF6 clusters and four XeF5 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.85 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There are a spread of Xe–F bond distances ranging from 1.96–1.98 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe 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 Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1267877
title: Materials Data on K2CdP2O7 by Materials Project

description: K2CdP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.42 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.32–2.37 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four equivalent K1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Cd2+, and one P5+ atom.
DOI: 10.17188/1267878
title: Materials Data on Na2Si2O5 by Materials Project

description: Na2Si2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with four equivalent NaO5 square pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.59 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.96 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO5 square pyramids, corners with three SiO4 tetrahedra, and an edgeedge with one NaO5 square pyramid. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO5 square pyramids and corners with three SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms.
DOI: 10.17188/1267879
title: Materials Data on NaSb(PS3)2 by Materials Project

description: NaSbP2S6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Na–S bond distances ranging from 3.06–3.19 Å. Sb3+ is bonded to six S2- atoms to form distorted corner-sharing SbS6 octahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Sb–S bond distances ranging from 2.62–3.07 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.99–2.07 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.08 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Sb3+, and one P4+ atom. In the second S2- site, S2- is bonded to two equivalent Na1+, one Sb3+, and one P4+ atom to form distorted corner-sharing SNa2SbP tetrahedra. In the third S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Sb3+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to three equivalent Na1+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Sb3+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P4+ atom.
DOI: 10.17188/1267881
title: Materials Data on Ta3(BiS3)2 by Materials Project

description: Ta3(BiS3)2 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ta+3.33+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are two shorter (2.47 Å) and four longer (2.48 Å) Ta–S bond lengths. Bi1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Bi–S bond lengths are 2.86 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.33+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ta+3.33+ and one Bi1+ atom.
DOI: 10.17188/1267882
title: Materials Data on SrAl2SiN2O3 by Materials Project

description: SrSiAl2O3N2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to three N3- and six O2- atoms. There are a spread of Sr–N bond distances ranging from 2.84–3.23 Å. There are a spread of Sr–O bond distances ranging from 2.52–3.23 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one N3- and three O2- atoms to form AlNO3 tetrahedra that share corners with two equivalent SiN3O tetrahedra and corners with three equivalent AlN2O2 tetrahedra. The Al–N bond length is 1.86 Å. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form AlN2O2 tetrahedra that share corners with three equivalent AlNO3 tetrahedra and corners with three equivalent SiN3O tetrahedra. There is one shorter (1.86 Å) and one longer (1.88 Å) Al–N bond length. There is one shorter (1.77 Å) and one longer (1.79 Å) Al–O bond length. Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with two equivalent SiN3O tetrahedra and corners with five AlNO3 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.75 Å. The Si–O bond length is 1.68 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+, two Al3+, and one Si4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two Al3+ atoms to form distorted corner-sharing OSr2Al2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Al3+ atoms.
DOI: 10.17188/1267884
title: Materials Data on Mg2SiO4 by Materials Project

description: Mg2SiO4 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra, edges with six MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are four shorter (2.02 Å) and two longer (2.17 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.33 Å) and four longer (2.34 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra, edges with six MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are four shorter (2.02 Å) and two longer (2.17 Å) Mg–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–55°. There is one shorter (1.61 Å) and three longer (1.69 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom.
DOI: 10.17188/1267885
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the orthorhombic Pcca 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 1.56–1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear 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 linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1267886
title: Materials Data on U(Al2Cr)4 by Materials Project

description: UCr4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All U–Cr bond lengths are 3.38 Å. There are four shorter (3.03 Å) and eight longer (3.15 Å) U–Al bond lengths. Cr is bonded to two equivalent U, two equivalent Cr, and eight Al atoms to form a mixture of distorted edge, face, and corner-sharing CrU2Al8Cr2 cuboctahedra. Both Cr–Cr bond lengths are 2.50 Å. There are four shorter (2.56 Å) and four longer (2.67 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one U, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.88 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, four equivalent Cr, and six Al atoms. Both Al–Al bond lengths are 2.72 Å.
DOI: 10.17188/1267887
title: Materials Data on BaCu2Te2(ClO3)2 by Materials Project

description: BaCu2Te2(O3Cl)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.06 Å. There are one shorter (3.09 Å) and one longer (3.22 Å) Ba–Cl bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.02 Å. There are a spread of Cu–Cl bond distances ranging from 2.32–3.16 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Cu2+ atom.
DOI: 10.17188/1267888
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four 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. There are three shorter (2.36 Å) and one longer (2.37 Å) Zn–S bond lengths. 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. There are four 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. 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.