cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1651991
title: Materials Data on Li3Mn(CoO3)2 by Materials Project

description: Li3Mn(CoO3)2 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (1.96 Å) and two longer (2.27 Å) Mn–O bond lengths. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.92–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Mn2+, and two equivalent Co+3.50+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Co+3.50+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co+3.50+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1651992
title: Materials Data on Mn2Ni9N8 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: 10.17188/1651993
title: Materials Data on K(FeS)2 by Materials Project

description: KFe2S2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent S atoms. All K–S bond lengths are 3.31 Å. Fe is bonded to four equivalent S atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.19 Å. S is bonded in a 8-coordinate geometry to four equivalent K and four equivalent Fe atoms.
DOI: 10.17188/1651994
title: Materials Data on PH10S3N2O by Materials Project

description: (NH4)2PS3H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 25758-77-4 molecules, sixteen ammonium molecules, and eight water molecules.
DOI: 10.17188/1651995
title: Materials Data on Nb3Ge by Materials Project

description: Nb3Ge crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent Ge atoms. There are one shorter (2.67 Å) and one longer (2.72 Å) Nb–Ge bond lengths. In the second Nb site, Nb is bonded in a 4-coordinate geometry to four equivalent Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.65–2.73 Å. In the third Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.62–2.84 Å. Ge is bonded in a 9-coordinate geometry to nine Nb atoms.
DOI: 10.17188/1651996
title: Materials Data on FeO 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: 10.17188/1651997
title: Materials Data on Cs2NaPrI6 by Materials Project

description: Cs2NaPrI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent NaI6 octahedra, and faces with four equivalent PrI6 octahedra. All Cs–I bond lengths are 4.45 Å. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share corners with six equivalent PrI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.16 Å. Pr3+ is bonded to six equivalent I1- atoms to form PrI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–I bond lengths are 3.13 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Pr3+ atom.
DOI: 10.17188/1651998
title: Materials Data on Zr4NbGa3 by Materials Project

description: Zr4NbGa3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to two equivalent Nb and six Ga atoms. Both Zr–Nb bond lengths are 3.43 Å. There are a spread of Zr–Ga bond distances ranging from 2.87–3.09 Å. Nb is bonded in a 6-coordinate geometry to eight equivalent Zr, two equivalent Nb, and four equivalent Ga atoms. Both Nb–Nb bond lengths are 2.67 Å. All Nb–Ga bond lengths are 2.77 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Nb atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.67 Å.
DOI: 10.17188/1651999
title: Materials Data on TiNbTlO5 by Materials Project

description: TiNbTlO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.80–2.29 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.40 Å. Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.86–3.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+, one Nb5+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ti4+, one Nb5+, and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ti4+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1652000
title: Materials Data on Fe3CoN by Materials Project

description: CoFe3N is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a linear geometry to four equivalent Co and two equivalent N atoms. All Fe–Co bond lengths are 2.60 Å. Both Fe–N bond lengths are 1.84 Å. Co is bonded to twelve equivalent Fe atoms to form CoFe12 cuboctahedra that share corners with twelve equivalent CoFe12 cuboctahedra, faces with six equivalent CoFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra and faces with eight equivalent CoFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1652002
title: Materials Data on RbTaV2O8 by Materials Project

description: RbTaV2O8 crystallizes in the orthorhombic Pnma 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 2.96–3.48 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.98–2.00 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of V–O bond distances ranging from 1.64–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–31°. There are a spread of V–O bond distances ranging from 1.65–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Ta5+, and one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ta5+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ta5+, and one V5+ atom.
DOI: 10.17188/1652003
title: Materials Data on F2 by Materials Project

description: F2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four F2 ribbons oriented in the (0, 1, 0) direction. F is bonded in a bent 150 degrees geometry to two equivalent F atoms. Both F–F bond lengths are 1.70 Å.
DOI: 10.17188/1652004
title: Materials Data on Sm5Rh4 by Materials Project

description: Sm5Rh4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Sm–Rh bond distances ranging from 2.87–3.05 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to seven Rh atoms. There are a spread of Sm–Rh bond distances ranging from 2.94–3.37 Å. In the third Sm site, Sm is bonded to six Rh atoms to form distorted corner-sharing SmRh6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sm–Rh bond distances ranging from 2.80–3.28 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to eight Sm and one Rh atom. The Rh–Rh bond length is 2.72 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to eight Sm atoms. In the third Rh site, Rh is bonded in a 9-coordinate geometry to eight Sm and one Rh atom.
DOI: 10.17188/1652005
title: Materials Data on NaAlSi2H2O7 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: 10.17188/1652008
title: Materials Data on Mg2Ta2CrO8 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: 10.17188/1652009
title: Materials Data on MgSn by Materials Project

description: MgSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Sn atoms to form a mixture of distorted corner, edge, and face-sharing MgSn8 cuboctahedra. There are two shorter (3.18 Å) and six longer (3.23 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to four Mg and eight Sn atoms to form distorted MgMg4Sn8 cuboctahedra that share corners with fourteen SnMg6 cuboctahedra, corners with eighteen MgSn8 cuboctahedra, edges with five MgSn8 cuboctahedra, edges with seven SnMg8 cuboctahedra, and faces with eight MgSn8 cuboctahedra. There are two shorter (3.25 Å) and two longer (3.33 Å) Mg–Mg bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.26–3.32 Å. In the third Mg site, Mg is bonded to two equivalent Mg and six Sn atoms to form distorted MgMg2Sn6 cuboctahedra that share corners with ten SnMg8 cuboctahedra, corners with twelve MgMg4Sn8 cuboctahedra, edges with three SnMg6 cuboctahedra, edges with seven MgSn8 cuboctahedra, and faces with six MgSn8 cuboctahedra. There are two shorter (3.21 Å) and four longer (3.22 Å) Mg–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Mg atoms to form distorted SnMg8 cuboctahedra that share corners with four equivalent MgMg2Sn6 cuboctahedra, corners with fourteen SnMg8 cuboctahedra, edges with six equivalent MgMg4Sn8 cuboctahedra, edges with seven SnMg8 cuboctahedra, and faces with six SnMg8 cuboctahedra. In the second Sn site, Sn is bonded to six Mg atoms to form distorted SnMg6 cuboctahedra that share corners with ten SnMg8 cuboctahedra, corners with twelve MgMg4Sn8 cuboctahedra, edges with two equivalent MgMg2Sn6 cuboctahedra, edges with nine SnMg8 cuboctahedra, and faces with four SnMg8 cuboctahedra. In the third Sn site, Sn is bonded to eight Mg atoms to form distorted SnMg8 cuboctahedra that share corners with eight MgMg4Sn8 cuboctahedra, corners with eight SnMg8 cuboctahedra, edges with two MgMg4Sn8 cuboctahedra, edges with ten SnMg8 cuboctahedra, and faces with six SnMg8 cuboctahedra.
DOI: 10.17188/1652010
title: Materials Data on K2InAsCl6 by Materials Project

description: K2InAsCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent InCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All K–Cl bond lengths are 3.84 Å. In1+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.90 Å. As3+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.53 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one In1+, and one As3+ atom.
DOI: 10.17188/1652011
title: Materials Data on Cr7GeN6 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: 10.17188/1652012
title: Materials Data on LiMg3 by Materials Project

description: Mg3Li is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Mg atoms to form LiMg12 cuboctahedra that share corners with six equivalent LiMg12 cuboctahedra, corners with twelve equivalent MgLi4Mg8 cuboctahedra, edges with eighteen equivalent MgLi4Mg8 cuboctahedra, faces with eight equivalent LiMg12 cuboctahedra, and faces with twelve equivalent MgLi4Mg8 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.15 Å) Li–Mg bond lengths. Mg is bonded to four equivalent Li and eight equivalent Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with four equivalent LiMg12 cuboctahedra, corners with fourteen equivalent MgLi4Mg8 cuboctahedra, edges with six equivalent LiMg12 cuboctahedra, edges with twelve equivalent MgLi4Mg8 cuboctahedra, faces with four equivalent LiMg12 cuboctahedra, and faces with sixteen equivalent MgLi4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.18 Å.
DOI: 10.17188/1652013
title: Materials Data on NdTiFe11H by Materials Project

description: NdTiFe11H crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent H atoms. The Nd–Ti bond length is 3.18 Å. There are a spread of Nd–Fe bond distances ranging from 3.07–3.28 Å. Both Nd–H bond lengths are 2.38 Å. Ti is bonded in a 1-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.33–2.89 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one H atom. There are four shorter (2.44 Å) and two longer (2.58 Å) Fe–Fe bond lengths. The Fe–H bond length is 1.96 Å. In the second Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Ti, six Fe, and one H atom. There are four shorter (2.46 Å) and two longer (2.60 Å) Fe–Fe bond lengths. The Fe–H bond length is 1.95 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to one Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. The Fe–H bond length is 1.93 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd, one Ti, and nine Fe atoms to form distorted FeNd2TiFe9 cuboctahedra that share corners with ten equivalent FeNd2TiFe9 cuboctahedra, corners with two equivalent HNd2Fe4 octahedra, edges with four equivalent FeNd2TiFe9 cuboctahedra, faces with six equivalent FeNd2TiFe9 cuboctahedra, and faces with two equivalent HNd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Fe–Fe bond distances ranging from 2.37–2.61 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.93 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Nd, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.42 Å. H is bonded to two equivalent Nd and four Fe atoms to form HNd2Fe4 octahedra that share corners with eight equivalent FeNd2TiFe9 cuboctahedra, corners with two equivalent HNd2Fe4 octahedra, and faces with eight equivalent FeNd2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1652014
title: Materials Data on CaCd3 by Materials Project

description: CaCd3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Cd atoms to form a mixture of face and corner-sharing CaCd12 cuboctahedra. There are six shorter (3.26 Å) and six longer (3.38 Å) Ca–Cd bond lengths. Cd is bonded in a 4-coordinate geometry to four equivalent Ca atoms.
DOI: 10.17188/1652015
title: Materials Data on CaGa3Co2 by Materials Project

description: CaCo2Ga3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to two equivalent Ca, eight equivalent Co, and eleven Ga atoms. Both Ca–Ca bond lengths are 3.62 Å. There are four shorter (3.46 Å) and four longer (3.52 Å) Ca–Co bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.01–3.49 Å. Co is bonded in a 12-coordinate geometry to four equivalent Ca and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.37–2.52 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ca, four equivalent Co, and four Ga atoms. There are two shorter (2.59 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to four equivalent Ca, four equivalent Co, and three Ga atoms. Both Ga–Ga bond lengths are 2.90 Å.
DOI: 10.17188/1652016
title: Materials Data on Li8Mn7Fe(BO3)8 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: 10.17188/1652017
title: Materials Data on MnP2WO8 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: 10.17188/1652019
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 three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.35 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 equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.35 Å.