cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1724874
title: Materials Data on ReSi4W by Materials Project

description: WReSi4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. W5+ is bonded in a distorted q6 geometry to ten Si2- atoms. All W–Si bond lengths are 2.62 Å. Re3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are two shorter (2.61 Å) and eight longer (2.62 Å) Re–Si bond lengths. There are two inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 1-coordinate geometry to one W5+, four equivalent Re3+, and five Si2- atoms. All Si–Si bond lengths are 2.62 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to four equivalent W5+, one Re3+, and five Si2- atoms. The Si–Si bond length is 2.63 Å.
DOI: 10.17188/1724876
title: Materials Data on Er2FeSbO7 by Materials Project

description: Er2FeSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.47 Å. In the second Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.48 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.98 Å) and four longer (2.00 Å) Fe–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with sixteen OEr4 tetrahedra and edges with six OEr2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OEr2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Er3+, one Fe3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OEr2FeSb tetrahedra.
DOI: 10.17188/1724877
title: Materials Data on MgZn2 by Materials Project

description: MgZn2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Zn atoms to form MgMg3Zn9 cuboctahedra that share corners with nine equivalent MgMg3Zn9 cuboctahedra, corners with nine equivalent ZnMg6Zn6 cuboctahedra, edges with six equivalent MgMg3Zn9 cuboctahedra, edges with twelve equivalent ZnMg4Zn8 cuboctahedra, faces with five equivalent MgMg3Zn9 cuboctahedra, and faces with fifteen ZnMg4Zn8 cuboctahedra. All Mg–Mg bond lengths are 2.87 Å. There are three shorter (2.87 Å) and six longer (2.93 Å) Mg–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eighteen equivalent ZnMg4Zn8 cuboctahedra, edges with eight equivalent MgMg3Zn9 cuboctahedra, edges with ten ZnMg4Zn8 cuboctahedra, faces with eight equivalent MgMg3Zn9 cuboctahedra, and faces with twelve ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.75–2.93 Å. In the second Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with eighteen equivalent MgMg3Zn9 cuboctahedra, edges with eighteen ZnMg4Zn8 cuboctahedra, faces with six equivalent MgMg3Zn9 cuboctahedra, and faces with fourteen ZnMg4Zn8 cuboctahedra.
DOI: 10.17188/1724878
title: Materials Data on Li3Fe(Ni2O5)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: 10.17188/1724879
title: Materials Data on CrSiH8(O2F3)2 by Materials Project

description: CrSiH8(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CrSiH8(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Cr2+ is bonded to four O2- and two equivalent F1- atoms to form CrO4F2 octahedra that share corners with two equivalent SiF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (2.06 Å) and two longer (2.09 Å) Cr–O bond lengths. Both Cr–F bond lengths are 2.45 Å. Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with two equivalent CrO4F2 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Si–F bond distances ranging from 1.70–1.74 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cr2+ and one Si4+ atom.
DOI: 10.17188/1724880
title: Materials Data on YbGd3 by Materials Project

description: YbGd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Gd atoms to form YbGd12 cuboctahedra that share corners with six equivalent YbGd12 cuboctahedra, corners with twelve GdYb4Gd8 cuboctahedra, edges with eighteen GdYb4Gd8 cuboctahedra, faces with eight equivalent YbGd12 cuboctahedra, and faces with twelve GdYb4Gd8 cuboctahedra. There are six shorter (3.35 Å) and six longer (3.44 Å) Yb–Gd bond lengths. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded to four equivalent Yb and eight Gd atoms to form GdYb4Gd8 cuboctahedra that share corners with four equivalent YbGd12 cuboctahedra, corners with fourteen GdYb4Gd8 cuboctahedra, edges with six equivalent YbGd12 cuboctahedra, edges with twelve GdYb4Gd8 cuboctahedra, faces with four equivalent YbGd12 cuboctahedra, and faces with sixteen GdYb4Gd8 cuboctahedra. There are a spread of Gd–Gd bond distances ranging from 3.32–3.49 Å. In the second Gd site, Gd is bonded to four equivalent Yb and eight Gd atoms to form GdYb4Gd8 cuboctahedra that share corners with four equivalent YbGd12 cuboctahedra, corners with fourteen GdYb4Gd8 cuboctahedra, edges with six equivalent YbGd12 cuboctahedra, edges with twelve GdYb4Gd8 cuboctahedra, faces with four equivalent YbGd12 cuboctahedra, and faces with sixteen GdYb4Gd8 cuboctahedra. There are a spread of Gd–Gd bond distances ranging from 3.32–3.49 Å. In the third Gd site, Gd is bonded to four equivalent Yb and eight Gd atoms to form GdYb4Gd8 cuboctahedra that share corners with four equivalent YbGd12 cuboctahedra, corners with fourteen GdYb4Gd8 cuboctahedra, edges with six equivalent YbGd12 cuboctahedra, edges with twelve GdYb4Gd8 cuboctahedra, faces with four equivalent YbGd12 cuboctahedra, and faces with sixteen GdYb4Gd8 cuboctahedra.
DOI: 10.17188/1724881
title: Materials Data on Ba2Zr2(SiO4)3 by Materials Project

description: Ba2Zr2Si3O12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.97–3.36 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.14 Å) Zr–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–52°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to three Ba2+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zr4+, and one Si4+ atom.
DOI: 10.17188/1724882
title: Materials Data on Ga3Ag by Materials Project

description: AgGa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ag is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ag–Ga bond lengths are 2.91 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.91 Å. In the second Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Ga atoms.
DOI: 10.17188/1724883
title: Materials Data on Pr6Fe13Sb by Materials Project

description: Pr6Fe13Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Sb atom. There are a spread of Pr–Fe bond distances ranging from 3.05–3.28 Å. The Pr–Sb bond length is 3.44 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Sb atoms. There are a spread of Pr–Fe bond distances ranging from 3.02–3.38 Å. Both Pr–Sb bond lengths are 3.40 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.56–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with twelve FePr5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the fourth Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are two shorter (2.53 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Sb is bonded in a distorted q6 geometry to ten Pr atoms.
DOI: 10.17188/1724884
title: Materials Data on Gd2WO6 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: 10.17188/1724885
title: Materials Data on Dy(CrFe5)2 by Materials Project

description: DyFe10Cr2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to two equivalent Cr and eighteen Fe atoms. Both Dy–Cr bond lengths are 3.11 Å. There are a spread of Dy–Fe bond distances ranging from 3.01–3.20 Å. Cr is bonded in a 9-coordinate geometry to one Dy, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.24 Å. There are a spread of Cr–Fe bond distances ranging from 2.56–2.85 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy, two equivalent Cr, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.71 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy, two equivalent Cr, and eight Fe atoms. There are four shorter (2.41 Å) and two longer (2.59 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Dy, two equivalent Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeDy2Cr2Fe8 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.59 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Dy, four equivalent Cr, and nine Fe atoms. The Fe–Fe bond length is 2.36 Å.
DOI: 10.17188/1724886
title: Materials Data on Be2P2PbO8 by Materials Project

description: Be2PbP2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.81 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Pb2+, and one P5+ atom.
DOI: 10.17188/1724887
title: Materials Data on ScH12N3(OF2)3 by Materials Project

description: (NH3OH)3ScF6 crystallizes in the trigonal R3c space group. The structure is three-dimensional and consists of two (NH3OH)3ScF6 frameworks. Sc3+ is bonded in an octahedral geometry to six F1- atoms. There are three shorter (2.04 Å) and three longer (2.05 Å) Sc–F bond lengths. N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.46 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one F1- atom. The H–F bond length is 1.63 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Sc3+ and one H1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Sc3+ and one H1+ atom.
DOI: 10.17188/1724888
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: 10.17188/1724889
title: Materials Data on Cu3P4C4(NO6)2 by Materials Project

description: Cu3(PO3)4(C2N)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight ch3nc molecules and one Cu3(PO3)4 framework. In the Cu3(PO3)4 framework, there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.54 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.51 Å) and two longer (1.53 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+1.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+1.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+1.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.33+ and one P5+ atom.
DOI: 10.17188/1724890
title: Materials Data on Th3(SbAs)2 by Materials Project

description: Th3(SbAs)2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Th4+ is bonded to four equivalent Sb3- and four equivalent As3- atoms to form a mixture of distorted edge, face, and corner-sharing ThSb4As4 hexagonal bipyramids. There are two shorter (3.18 Å) and two longer (3.28 Å) Th–Sb bond lengths. There are two shorter (3.12 Å) and two longer (3.14 Å) Th–As bond lengths. Sb3- is bonded in a 6-coordinate geometry to six equivalent Th4+ atoms. As3- is bonded to six equivalent Th4+ atoms to form a mixture of face and corner-sharing AsTh6 octahedra. The corner-sharing octahedra tilt angles range from 22–46°.
DOI: 10.17188/1724891
title: Materials Data on NiBi6Rh by Materials Project

description: RhNiBi6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is one-dimensional and consists of two RhNiBi6 ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a 9-coordinate geometry to two equivalent Ni and seven Bi atoms. Both Rh–Ni bond lengths are 2.76 Å. There are a spread of Rh–Bi bond distances ranging from 2.79–2.83 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Rh and seven Bi atoms. There are a spread of Ni–Bi bond distances ranging from 2.71–2.93 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to two equivalent Rh and one Ni atom. In the second Bi site, Bi is bonded in a 3-coordinate geometry to one Rh and two equivalent Ni atoms. In the third Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Rh and one Ni atom. In the fourth Bi site, Bi is bonded in a 3-coordinate geometry to one Rh and two equivalent Ni atoms. In the fifth Bi site, Bi is bonded in a distorted single-bond geometry to one Ni atom. In the sixth Bi site, Bi is bonded in a single-bond geometry to one Rh atom.
DOI: 10.17188/1724892
title: Materials Data on Zn4InS6 by Materials Project

description: Zn4InS6 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zn4InS6 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S+1.83- atoms to form ZnS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.35 Å) and three longer (2.36 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S+1.83- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.42 Å) Zn–S bond lengths. In3+ is bonded to six equivalent S+1.83- atoms to form InS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.64 Å. There are three inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted SZnIn3 trigonal pyramids that share corners with three equivalent SZn4 tetrahedra, corners with nine equivalent SZnIn3 trigonal pyramids, and edges with three equivalent SZnIn3 trigonal pyramids. In the second S+1.83- site, S+1.83- is bonded to four Zn2+ atoms to form SZn4 tetrahedra that share corners with six equivalent SZn4 tetrahedra and corners with three equivalent SZnIn3 trigonal pyramids. In the third S+1.83- site, S+1.83- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms.