cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267965
title: Materials Data on DyP5O14 by Materials Project

description: DyP5O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.34–2.38 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.42 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is one shorter (1.47 Å) and three longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.64 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.59 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1267966
title: Materials Data on Rb3NaPbO4 by Materials Project

description: Rb3NaPbO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.21 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.14 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.32 Å. Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent PbO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.40 Å. Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra. There are three shorter (2.11 Å) and one longer (2.12 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Rb1+ and one Pb4+ atom to form a mixture of edge and corner-sharing ORb5Pb octahedra. The corner-sharing octahedra tilt angles range from 18–71°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Rb1+, two equivalent Na1+, and one Pb4+ atom. In the third O2- site, O2- is bonded to four Rb1+, one Na1+, and one Pb4+ atom to form a mixture of distorted edge and corner-sharing ORb4NaPb octahedra. The corner-sharing octahedra tilt angles range from 18–71°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+, one Na1+, and one Pb4+ atom.
DOI: 10.17188/1267967
title: Materials Data on Cu3B7BrO13 by Materials Project

description: Cu3B7O13Br crystallizes in the cubic F-43c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Cu–O bond lengths are 2.03 Å. Both Cu–Br bond lengths are 3.02 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.69 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms. Br1- is bonded to six equivalent Cu2+ atoms to form corner-sharing BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1267968
title: Materials Data on K2Ca2(CO3)3 by Materials Project

description: K2Ca2(CO3)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.76 Å) and three longer (2.78 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.10 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.40–2.64 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.59 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ca2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ca2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Ca2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ca2+, and one C4+ atom.
DOI: 10.17188/1267969
title: Materials Data on CsCS(OF)3 by Materials Project

description: CsCS(OF)3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one CsCS(OF)3 sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.09–3.44 Å. The Cs–F bond length is 3.48 Å. C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.36 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1267970
title: Materials Data on TbTaO4 by Materials Project

description: TbTaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.33–2.46 Å. Ta5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Ta5+ atom.
DOI: 10.17188/1267971
title: Materials Data on B2H10C2NClO3 by Materials Project

description: CH3BCNH6OBHO2Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen carbon molecules, two BCNH6O clusters, and two BHO2Cl clusters. In each BCNH6O cluster, B3+ is bonded in a distorted single-bond geometry to one O2- atom. The B–O bond length is 0.99 Å. C3- is bonded in a 2-coordinate geometry to one N3- and four H1+ atoms. The C–N bond length is 1.11 Å. There are a spread of C–H bond distances ranging from 0.89–1.63 Å. N3- is bonded in a 2-coordinate geometry to one C3- and three H1+ atoms. There are a spread of N–H bond distances ranging from 0.85–1.56 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one C3- and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.31 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one C3-, one N3-, and one O2- atom. The H–O bond length is 1.60 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a 2-coordinate geometry to one B3+ and two H1+ atoms. In each BHO2Cl cluster, B3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.81 Å) B–O bond length. H1+ is bonded in a linear geometry to one O2- and one Cl1- atom. The H–O bond length is 0.77 Å. The H–Cl bond length is 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. Cl1- is bonded in a single-bond geometry to one H1+ atom.
DOI: 10.17188/1267972
title: Materials Data on SnS2(O3F)2 by Materials Project

description: SnS2(O3F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.36–2.79 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.44 Å) and two longer (1.46 Å) S–O bond length. The S–F bond length is 1.62 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.44 Å) and two longer (1.47 Å) S–O bond length. The S–F bond length is 1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Sn2+ and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1267973
title: Materials Data on Cu8GeS6 by Materials Project

description: Cu8GeS6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.23 Å) and one longer (2.25 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.32–2.38 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with two equivalent GeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, a cornercorner with one CuS4 trigonal pyramid, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Cu–S bond distances ranging from 2.34–2.54 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.53 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and corners with six equivalent CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.32–2.42 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and corners with four equivalent CuS4 trigonal pyramids. There are a spread of Ge–S bond distances ranging from 2.21–2.24 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Cu1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Cu1+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Cu1+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Cu1+ atoms.
DOI: 10.17188/1267974
title: Materials Data on RbCuF3 by Materials Project

description: RbCuF3 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 CuF6 octahedra. All Rb–F bond lengths are 2.93 Å. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.07 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1267975
title: Materials Data on Rb2PdN2(ClO2)2 by Materials Project

description: Rb2PdN2(O2Cl)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.11–3.37 Å. There are two shorter (3.51 Å) and two longer (3.52 Å) Rb–Cl bond lengths. Pd2+ is bonded in a 6-coordinate geometry to two equivalent N3+ and four equivalent Cl1- atoms. Both Pd–N bond lengths are 2.05 Å. There are two shorter (2.36 Å) and two longer (3.22 Å) Pd–Cl bond lengths. N3+ is bonded in a distorted bent 120 degrees geometry to one Pd2+ and two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one N3+ atom. Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and two equivalent Pd2+ atoms.
DOI: 10.17188/1267976
title: Materials Data on K5NaCe2(SO4)6 by Materials Project

description: K5NaCe2(SO4)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.18 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (3.07 Å) K–O bond lengths. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SO4 tetrahedra. There are four shorter (2.38 Å) and two longer (2.48 Å) Na–O bond lengths. Ce3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.51–2.75 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ce3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ce3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Na1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ce3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ce3+, and one S6+ atom.
DOI: 10.17188/1267977
title: Materials Data on Rb2SbCl3F2 by Materials Project

description: Rb2SbCl3F2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to six Cl1- and three F1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.42–3.57 Å. There are a spread of Rb–F bond distances ranging from 3.25–3.32 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to six Cl1- and three F1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.40–3.62 Å. There are a spread of Rb–F bond distances ranging from 3.09–3.20 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to six Cl1- and three F1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.53 Å. There are a spread of Rb–F bond distances ranging from 3.10–3.22 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three Cl1- and three F1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.91–3.07 Å. There are two shorter (2.00 Å) and one longer (2.01 Å) Sb–F bond lengths. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. All Sb–Cl bond lengths are 2.68 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Rb1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing ClRb4Sb square pyramids. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Sb3+ atoms. In the third Cl1- site, Cl1- is bonded to four Rb1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing ClRb4Sb square pyramids. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing ClRb4Sb square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+, two equivalent Sb3+, and four F1- atoms. There are two shorter (3.39 Å) and two longer (3.42 Å) Cl–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+, one Sb3+, and one Cl1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+, one Sb3+, and one Cl1- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Sb3+ atom.
DOI: 10.17188/1267979
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 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 twelve inequivalent S2- sites. In the first 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 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. In the sixth 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 seventh 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 eighth 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 ninth 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 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. In the eleventh S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the twelfth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.