cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283479
title: Materials Data on P6N6Cl10O by Materials Project

description: P6N6OCl10 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P6N6OCl10 clusters. there are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3-, one O2-, and one Cl1- atom to form corner-sharing PN2ClO tetrahedra. Both P–N bond lengths are 1.59 Å. The P–O bond length is 1.64 Å. The P–Cl bond length is 2.00 Å. In the second P5+ site, P5+ is bonded to two N3-, one O2-, and one Cl1- atom to form corner-sharing PN2ClO tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 Å) P–N bond length. The P–O bond length is 1.61 Å. The P–Cl bond length is 2.03 Å. In the third P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.60 Å. There are one shorter (2.00 Å) and one longer (2.02 Å) P–Cl bond lengths. In the fourth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the fifth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.60 Å. Both P–Cl bond lengths are 2.01 Å. In the sixth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.60 Å. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. There are six 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 P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are ten 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 P5+ 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 P5+ 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 P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1283480
title: Materials Data on Re3(SeBr)7 by Materials Project

description: Re3(SeBr)7 crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four Re3(SeBr)7 clusters. Re7+ is bonded to five Se2- and two Br1- atoms to form distorted face-sharing ReSe5Br2 pentagonal bipyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.61 Å. Both Re–Br bond lengths are 2.60 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Re7+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Re7+ and one Br1- atom. The Se–Br bond length is 2.91 Å. In the third Se2- site, Se2- is bonded in a 12-coordinate geometry to two equivalent Re7+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re7+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re7+ atom. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent Se2- atoms.
DOI: 10.17188/1283482
title: Materials Data on K2CeAg3Te4 by Materials Project

description: K2CeAg3Te4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of K–Te bond distances ranging from 3.57–3.93 Å. In the second K1+ site, K1+ is bonded to six Te2- atoms to form distorted KTe6 pentagonal pyramids that share corners with six equivalent CeTe6 octahedra, corners with six AgTe4 tetrahedra, edges with two equivalent CeTe6 octahedra, edges with six AgTe4 tetrahedra, and faces with two equivalent KTe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of K–Te bond distances ranging from 3.55–3.61 Å. Ce3+ is bonded to six Te2- atoms to form CeTe6 octahedra that share corners with six equivalent KTe6 pentagonal pyramids, corners with three AgTe4 tetrahedra, edges with two equivalent CeTe6 octahedra, edges with two equivalent KTe6 pentagonal pyramids, and edges with six AgTe4 tetrahedra. There are a spread of Ce–Te bond distances ranging from 3.20–3.31 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share a cornercorner with one CeTe6 octahedra, corners with two equivalent KTe6 pentagonal pyramids, corners with nine AgTe4 tetrahedra, edges with two equivalent CeTe6 octahedra, edges with three equivalent KTe6 pentagonal pyramids, and edges with three AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ag–Te bond distances ranging from 2.80–3.02 Å. In the second Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share a cornercorner with one CeTe6 octahedra, corners with six AgTe4 tetrahedra, edges with two equivalent CeTe6 octahedra, edges with two equivalent KTe6 pentagonal pyramids, and edges with two equivalent AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ag–Te bond distances ranging from 2.82–3.19 Å. In the third Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share a cornercorner with one CeTe6 octahedra, corners with four equivalent KTe6 pentagonal pyramids, corners with seven AgTe4 tetrahedra, edges with two equivalent CeTe6 octahedra, an edgeedge with one KTe6 pentagonal pyramid, and edges with three AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ag–Te bond distances ranging from 2.84–2.98 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four K1+, two equivalent Ce3+, and two Ag1+ atoms. In the second Te2- site, Te2- is bonded to four K1+, two equivalent Ce3+, and one Ag1+ atom to form distorted face-sharing TeK4Ce2Ag pentagonal bipyramids. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three equivalent K1+, one Ce3+, and three Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 9-coordinate geometry to two equivalent K1+, one Ce3+, and six Ag1+ atoms.
DOI: 10.17188/1283483
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of fourteen CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1283484
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of fourteen CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. There are three shorter (3.04 Å) and three longer (3.05 Å) Cd–I bond lengths. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1283485
title: Materials Data on RbW3Br7 by Materials Project

description: RbW3Br7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Br1- atoms to form distorted RbBr6 pentagonal pyramids that share corners with six WBr5 square pyramids and edges with two equivalent RbBr6 pentagonal pyramids. There are a spread of Rb–Br bond distances ranging from 3.55–3.63 Å. In the second Rb1+ site, Rb1+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. There are two shorter (3.37 Å) and two longer (3.47 Å) Rb–Br bond lengths. There are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.65–2.67 Å. In the second W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one RbBr6 pentagonal pyramid and edges with four WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.61–2.66 Å. In the third W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share corners with two equivalent RbBr6 pentagonal pyramids and edges with four WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.64–2.67 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the fourth Br1- site, Br1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one W2+ atom. In the sixth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one W2+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one W2+ atom.
DOI: 10.17188/1283488
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of eleven CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.05 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1283490
title: Materials Data on InTeI7 by Materials Project

description: InTeI7 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two InTeI7 sheets oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four I1- atoms to form InI4 tetrahedra that share corners with two TeI6 octahedra and an edgeedge with one TeI6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of In–I bond distances ranging from 2.76–2.80 Å. In the second In3+ site, In3+ is bonded to four I1- atoms to form InI4 tetrahedra that share corners with two equivalent TeI6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of In–I bond distances ranging from 2.76–2.81 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six I1- atoms to form distorted TeI6 octahedra that share corners with three InI4 tetrahedra. There are a spread of Te–I bond distances ranging from 2.75–3.66 Å. In the second Te4+ site, Te4+ is bonded to six I1- atoms to form distorted TeI6 octahedra that share a cornercorner with one InI4 tetrahedra and an edgeedge with one InI4 tetrahedra. There are a spread of Te–I bond distances ranging from 2.77–3.60 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one In3+ and one Te4+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one In3+ and one Te4+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one In3+ and one Te4+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth I1- site, I1- is bonded in a distorted L-shaped geometry to one In3+ and one Te4+ atom. In the tenth I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the eleventh I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Te4+ atom. In the twelfth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Te4+ atom. In the thirteenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourteenth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1283491
title: Materials Data on Re3(SCl)7 by Materials Project

description: Re3(SCl)7 crystallizes in the trigonal P31c space group. The structure is two-dimensional and consists of two Re3(SCl)7 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to five S2- and two Cl1- atoms to form distorted face-sharing ReS5Cl2 pentagonal bipyramids. There are a spread of Re–S bond distances ranging from 2.36–2.47 Å. Both Re–Cl bond lengths are 2.39 Å. In the second Re7+ site, Re7+ is bonded to five S2- and two Cl1- atoms to form distorted face-sharing ReS5Cl2 pentagonal bipyramids. There are a spread of Re–S bond distances ranging from 2.37–2.46 Å. There are one shorter (2.37 Å) and one longer (2.43 Å) Re–Cl bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Re7+ and one S2- atom. The S–S bond length is 2.07 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Re7+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Re7+ and one Cl1- atom. The S–Cl bond length is 2.71 Å. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Re7+, one S2-, and four Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.71–3.60 Å. In the fifth S2- site, S2- is bonded in a 9-coordinate geometry to three equivalent Re7+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Re7+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ and two equivalent S2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ and one S2- atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent S2- atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent S2- atoms.
DOI: 10.17188/1283492
title: Materials Data on Rb2Sn(GeO3)3 by Materials Project

description: Rb2Sn(GeO3)3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.08 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Sn–O bond lengths are 2.09 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent GeO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.10 Å) Sn–O bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.75 Å) and two longer (1.83 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sn4+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Rb1+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sn4+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sn4+, and one Ge4+ atom.
DOI: 10.17188/1283493
title: Materials Data on K3La2(NO3)9 by Materials Project

description: K3La2(NO3)9 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.18 Å. La3+ is bonded to twelve O2- atoms to form distorted corner-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.63–2.79 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+, one La3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one La3+, and one N5+ atom.
DOI: 10.17188/1283494
title: Materials Data on Ag2CSNClO4 by Materials Project

description: Ag2CNSO4Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two O2- atoms. There are one shorter (2.61 Å) and one longer (2.68 Å) Ag–S bond lengths. Both Ag–O bond lengths are 2.66 Å. In the second Ag1+ site, Ag1+ is bonded to two equivalent N5+ and six O2- atoms to form distorted AgN2O6 hexagonal bipyramids that share corners with two equivalent AgS2O6 hexagonal bipyramids, corners with two equivalent ClO4 tetrahedra, edges with two equivalent AgN2O6 hexagonal bipyramids, and edges with two equivalent ClO4 tetrahedra. Both Ag–N bond lengths are 2.28 Å. There are a spread of Ag–O bond distances ranging from 2.65–2.96 Å. In the third Ag1+ site, Ag1+ is bonded to two equivalent S2- and six O2- atoms to form AgS2O6 hexagonal bipyramids that share corners with two equivalent AgN2O6 hexagonal bipyramids, corners with two equivalent ClO4 tetrahedra, edges with two equivalent AgS2O6 hexagonal bipyramids, and edges with two equivalent ClO4 tetrahedra. Both Ag–S bond lengths are 2.54 Å. There are a spread of Ag–O bond distances ranging from 2.74–3.03 Å. C4+ is bonded in a linear geometry to one N5+ and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. N5+ is bonded in a distorted single-bond geometry to one Ag1+ and one C4+ atom. S2- is bonded in a 4-coordinate geometry to three Ag1+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one Cl1- atom. The O–Cl bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded to four O2- atoms to form ClO4 tetrahedra that share corners with two AgN2O6 hexagonal bipyramids and edges with two AgN2O6 hexagonal bipyramids.
DOI: 10.17188/1283495
title: Materials Data on Ta2Br5 by Materials Project

description: Ta2Br5 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ta is bonded to five Br atoms to form distorted corner-sharing TaBr5 square pyramids. There are a spread of Ta–Br bond distances ranging from 2.59–2.88 Å. There are three inequivalent Br sites. In the first Br site, Br is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the third Br site, Br is bonded in a 2-coordinate geometry to two equivalent Ta atoms.
DOI: 10.17188/1283496
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. The S–Zn bond length is 2.36 Å. In the second 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 third S2- site, S2- is bonded to four equivalent 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. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.