cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1731420
title: Materials Data on Ga2CuAgS4 by Materials Project

description: AgCuGa2S4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight GaS4 tetrahedra. All Ag–S bond lengths are 2.54 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with eight GaS4 tetrahedra. All Cu–S bond lengths are 2.34 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. S2- is bonded to one Ag1+, one Cu1+, and two Ga3+ atoms to form corner-sharing SGa2CuAg tetrahedra.
DOI: 10.17188/1731423
title: Materials Data on Ca2CoIrO6 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: 10.17188/1731425
title: Materials Data on MnNb4(CS2)2 by Materials Project

description: Nb4Mn(CS2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with three equivalent NbC3S3 octahedra, corners with four equivalent MnS6 octahedra, and edges with nine NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are one shorter (2.20 Å) and two longer (2.26 Å) Nb–C bond lengths. There are two shorter (2.54 Å) and one longer (2.59 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to three C4- and three S2- atoms to form NbC3S3 octahedra that share corners with two equivalent MnS6 octahedra, corners with three equivalent NbC3S3 octahedra, edges with nine NbC3S3 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are two shorter (2.23 Å) and one longer (2.28 Å) Nb–C bond lengths. There are one shorter (2.55 Å) and two longer (2.59 Å) Nb–S bond lengths. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with twelve NbC3S3 octahedra, edges with two equivalent MnS6 octahedra, and faces with two equivalent NbC3S3 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are two shorter (2.46 Å) and four longer (2.50 Å) Mn–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share corners with six equivalent SMnNb3 trigonal pyramids, edges with six CNb6 octahedra, and edges with two equivalent SMnNb3 trigonal pyramids. In the second C4- site, C4- is bonded to six Nb+3.50+ atoms to form CNb6 octahedra that share edges with six CNb6 octahedra and edges with four equivalent SMnNb3 trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Mn2+ atoms. In the second S2- site, S2- is bonded to three Nb+3.50+ and one Mn2+ atom to form distorted SMnNb3 trigonal pyramids that share corners with three equivalent CNb6 octahedra, corners with three equivalent SMnNb3 trigonal pyramids, and edges with three CNb6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°.
DOI: 10.17188/1731426
title: Materials Data on YClO2 by Materials Project

description: YO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to six O and three equivalent Cl atoms. There are a spread of Y–O bond distances ranging from 2.29–2.44 Å. There are two shorter (2.79 Å) and one longer (2.93 Å) Y–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent Y atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three equivalent Y atoms. Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y atoms.
DOI: 10.17188/1731428
title: Materials Data on Zr(AsO5)2 by Materials Project

description: Zr(AsO5)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Zr(AsO5)2 sheet oriented in the (0, 0, 1) direction. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.20 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–37°. There is one shorter (1.70 Å) and three longer (1.71 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form distorted AsO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of As–O bond distances ranging from 1.70–2.28 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Zr and one As atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zr and one As atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the seventh O site, O is bonded in a water-like geometry to one As and one O atom. The O–O bond length is 1.25 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. The O–O bond length is 1.27 Å. In the ninth O site, O is bonded in a single-bond geometry to one O atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1731429
title: Materials Data on Na4Co7(PO4)6 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: 10.17188/1731430
title: Materials Data on Zn2SeS by Materials Project

description: Zn2SeS is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to three equivalent Se2- and one S2- atom to form corner-sharing ZnSe3S tetrahedra. All Zn–Se bond lengths are 2.45 Å. The Zn–S bond length is 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to one Se2- and three equivalent S2- atoms to form corner-sharing ZnSeS3 tetrahedra. The Zn–Se bond length is 2.49 Å. All Zn–S bond lengths are 2.40 Å. Se2- is bonded to four Zn2+ atoms to form SeZn4 tetrahedra that share corners with six equivalent SeZn4 tetrahedra and corners with six equivalent SZn4 tetrahedra. S2- is bonded to four Zn2+ atoms to form SZn4 tetrahedra that share corners with six equivalent SeZn4 tetrahedra and corners with six equivalent SZn4 tetrahedra.
DOI: 10.17188/1731431
title: Materials Data on Li8Fe(O2F)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1731432
title: Materials Data on Al12Fe7 by Materials Project

description: Fe7Al12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to one Fe and eight Al atoms. The Fe–Fe bond length is 2.74 Å. There are a spread of Fe–Al bond distances ranging from 2.44–2.56 Å. In the second Fe site, Fe is bonded in a 11-coordinate geometry to three Fe and eight Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.59–2.70 Å. There are a spread of Fe–Al bond distances ranging from 2.47–2.63 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to eight Al atoms. There are a spread of Fe–Al bond distances ranging from 2.46–2.59 Å. In the fourth Fe site, Fe is bonded in a 11-coordinate geometry to four Fe and seven Al atoms. The Fe–Fe bond length is 2.44 Å. There are a spread of Fe–Al bond distances ranging from 2.46–2.68 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to five Fe atoms. In the second Al site, Al is bonded in a 5-coordinate geometry to five Fe atoms. In the third Al site, Al is bonded in a 5-coordinate geometry to five Fe atoms. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four Fe atoms. In the fifth Al site, Al is bonded in a 5-coordinate geometry to five Fe atoms. In the sixth Al site, Al is bonded in a 3-coordinate geometry to three Fe atoms.
DOI: 10.17188/1731433
title: Materials Data on Mg7GeN6 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: 10.17188/1731434
title: Materials Data on KLiCrO4 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: 10.17188/1731435
title: Materials Data on TaCr3(CuS4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1731436
title: Materials Data on Lu5(ReO6)2 by Materials Project

description: Lu5(ReO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent LuO6 octahedra, an edgeedge with one LuO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Lu–O bond distances ranging from 2.23–2.38 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.45 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent LuO7 pentagonal bipyramids, and edges with two equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.14 Å) and four longer (2.28 Å) Lu–O bond lengths. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent LuO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are four shorter (1.97 Å) and two longer (2.09 Å) Re–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded to three Lu3+ and one Re+4.50+ atom to form distorted OLu3Re tetrahedra that share corners with ten OLu3Re tetrahedra, a cornercorner with one OLu2Re2 trigonal pyramid, edges with three OLu3Re tetrahedra, and edges with two equivalent OLu2Re2 trigonal pyramids. In the third O2- site, O2- is bonded to two Lu3+ and two equivalent Re+4.50+ atoms to form distorted OLu2Re2 trigonal pyramids that share corners with eight OLu3Re tetrahedra, edges with four equivalent OLu3Re tetrahedra, and an edgeedge with one OLu2Re2 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with ten OLu3Re tetrahedra, corners with three equivalent OLu2Re2 trigonal pyramids, and edges with four OLu3Re tetrahedra.
DOI: 10.17188/1731437
title: Materials Data on Li5Fe3F14 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: 10.17188/1731438
title: Materials Data on UBrO5 by Materials Project

description: UO5Br crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two UO5Br sheets oriented in the (0, 0, 1) direction. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form distorted edge-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.82–2.50 Å. In the second U5+ site, U5+ is bonded to six O2- atoms to form distorted edge-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.82–2.49 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Br5+ atom. The O–Br bond length is 1.72 Å. In the third O2- site, O2- is bonded in a water-like geometry to two U5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one U5+ and one Br5+ atom. The O–Br bond length is 1.72 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one U5+ and one Br5+ atom. The O–Br bond length is 1.72 Å. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Br5+ atom. The O–Br bond length is 1.72 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to two U5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. There are two inequivalent Br5+ sites. In the first Br5+ site, Br5+ is bonded in a water-like geometry to two O2- atoms. In the second Br5+ site, Br5+ is bonded in a bent 120 degrees geometry to two O2- atoms.
DOI: 10.17188/1731439
title: Materials Data on Dy5Ni2Bi by Materials Project

description: Dy5Ni2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Ni and two equivalent Bi atoms to form distorted DyNi4Bi2 octahedra that share corners with six equivalent DyNi4Bi2 octahedra, corners with sixteen equivalent DyNi3Bi2 trigonal bipyramids, and faces with eight equivalent DyNi3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°. All Dy–Ni bond lengths are 3.00 Å. Both Dy–Bi bond lengths are 3.40 Å. In the second Dy site, Dy is bonded to three equivalent Ni and two equivalent Bi atoms to form distorted DyNi3Bi2 trigonal bipyramids that share corners with four equivalent DyNi4Bi2 octahedra, corners with twelve equivalent DyNi3Bi2 trigonal bipyramids, edges with seven equivalent DyNi3Bi2 trigonal bipyramids, faces with two equivalent DyNi4Bi2 octahedra, and a faceface with one DyNi3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–61°. There are two shorter (2.86 Å) and one longer (2.93 Å) Dy–Ni bond lengths. Both Dy–Bi bond lengths are 3.30 Å. Ni is bonded in a 9-coordinate geometry to eight Dy atoms. Bi is bonded in a distorted q6 geometry to ten Dy atoms.
DOI: 10.17188/1731440
title: Materials Data on K2ScAgI6 by Materials Project

description: K2ScAgI6 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 I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent ScI6 octahedra, and faces with four equivalent AgI6 octahedra. All K–I bond lengths are 4.19 Å. Sc3+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent AgI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.90 Å. Ag1+ is bonded to six equivalent I1- atoms to form AgI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–I bond lengths are 3.02 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one Sc3+, and one Ag1+ atom.
DOI: 10.17188/1731441
title: Materials Data on Mn3Zn2(AsO6)2 by Materials Project

description: Mn3Zn2(AsO6)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Mn3Zn2(AsO6)2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (1.91 Å) and four longer (2.15 Å) Mn–O bond lengths. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent AsO4 tetrahedra, corners with two equivalent ZnO4 trigonal pyramids, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.56 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with two equivalent MnO6 octahedra, corners with two equivalent AsO4 tetrahedra, and corners with two equivalent ZnO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Zn–O bond distances ranging from 1.83–2.65 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four MnO6 octahedra, corners with two equivalent AsO4 tetrahedra, and corners with two equivalent ZnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 23–54°. There are a spread of As–O bond distances ranging from 1.65–1.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.33+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.33+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mn+3.33+ and one Zn2+ atom.
DOI: 10.17188/1731442
title: Materials Data on Zr2ZnTc by Materials Project

description: Zr2TcZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2TcZn ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Tc and one Zn atom. The Zr–Tc bond length is 2.25 Å. The Zr–Zn bond length is 2.97 Å. Tc is bonded in a linear geometry to two equivalent Zr atoms. Zn is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1731443
title: Materials Data on Pr4MnS7 by Materials Project

description: Pr4MnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.74–3.02 Å. In the second Pr3+ site, Pr3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.70 Å) and three longer (2.71 Å) Pr–S bond lengths. Mn2+ is bonded in a 3-coordinate geometry to six equivalent S2- atoms. There are three shorter (2.37 Å) and three longer (3.27 Å) Mn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and two equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the third S2- site, S2- is bonded in a tetrahedral geometry to four Pr3+ atoms.
DOI: 10.17188/1731445
title: Materials Data on Zn(GaS2)2 by Materials Project

description: ZnGa2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.87 Å) and four longer (2.89 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.83 Å) and four longer (2.99 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Zn–S bond distances ranging from 2.72–3.14 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.32 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.32 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Zn2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Zn2+ and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded to two Zn2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SZn2Ga2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Zn2+ and two Ga3+ atoms.