cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652926
title: Materials Data on GaH15N5Cl3 by Materials Project

description: GaN5H15ClCl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four GaN5H15Cl clusters. In each GaN5H15Cl cluster, Ga3+ is bonded in an octahedral geometry to five N3- and one Cl1- atom. There are a spread of Ga–N bond distances ranging from 2.09–2.11 Å. The Ga–Cl bond length is 2.39 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1652927
title: Materials Data on Rb2TlMoF6 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: 10.17188/1652928
title: Materials Data on Li2InBi by Materials Project

description: Li2InBi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent In and four equivalent Bi atoms. All Li–In bond lengths are 3.08 Å. All Li–Bi bond lengths are 3.08 Å. In is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Bi is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1652929
title: Materials Data on ZrTiRh by Materials Project

description: ZrTiRh crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Rh atoms. There are a spread of Zr–Zr bond distances ranging from 3.15–3.29 Å. There are a spread of Zr–Ti bond distances ranging from 3.08–3.19 Å. There are a spread of Zr–Rh bond distances ranging from 2.99–3.21 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to four Zr, seven Ti, and five Rh atoms. The Zr–Zr bond length is 3.45 Å. There are a spread of Zr–Ti bond distances ranging from 3.03–3.26 Å. There are a spread of Zr–Rh bond distances ranging from 2.96–3.19 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to four Zr, seven Ti, and five Rh atoms. There are one shorter (3.19 Å) and two longer (3.29 Å) Zr–Zr bond lengths. There are a spread of Zr–Ti bond distances ranging from 3.03–3.26 Å. There are a spread of Zr–Rh bond distances ranging from 2.96–3.19 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Rh atoms. There are a spread of Zr–Ti bond distances ranging from 3.08–3.19 Å. There are a spread of Zr–Rh bond distances ranging from 2.99–3.21 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Rh atoms. The Zr–Zr bond length is 3.15 Å. There are a spread of Zr–Ti bond distances ranging from 3.08–3.19 Å. There are a spread of Zr–Rh bond distances ranging from 2.99–3.21 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to six Zr and six Rh atoms. There are a spread of Ti–Rh bond distances ranging from 2.59–2.67 Å. In the second Ti site, Ti is bonded in a distorted water-like geometry to six Zr and two equivalent Rh atoms. Both Ti–Rh bond lengths are 2.63 Å. In the third Ti site, Ti is bonded in a distorted water-like geometry to six Zr and two equivalent Rh atoms. Both Ti–Rh bond lengths are 2.58 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to six Zr, four Ti, and two equivalent Rh atoms. Both Rh–Rh bond lengths are 2.78 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to six Zr, two equivalent Ti, and four Rh atoms. There are one shorter (2.71 Å) and one longer (2.83 Å) Rh–Rh bond lengths.
DOI: 10.17188/1652930
title: Materials Data on Ta2ReIr by Materials Project

description: Ta2ReIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2ReIr ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Re and one Ir atom. The Ta–Re bond length is 2.31 Å. The Ta–Ir bond length is 2.36 Å. Re is bonded in a linear geometry to two equivalent Ta atoms. Ir is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1652932
title: Materials Data on Dy(CuSe)3 by Materials Project

description: Dy(CuSe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent Se2- atoms to form DySe6 octahedra that share corners with twelve equivalent CuSe4 tetrahedra, edges with three equivalent DySe6 octahedra, and edges with six equivalent CuSe4 tetrahedra. There are three shorter (2.87 Å) and three longer (2.88 Å) Dy–Se bond lengths. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent DySe6 octahedra, corners with six equivalent CuSe4 tetrahedra, edges with two equivalent DySe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of Cu–Se bond distances ranging from 2.42–2.52 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Dy3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1652934
title: Materials Data on Rb3DyCl6 by Materials Project

description: Rb3DyCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.51–3.83 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.24–3.68 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.28–3.72 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Dy–Cl bond distances ranging from 2.61–2.66 Å. In the second Dy3+ site, Dy3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.64 Å) and four longer (2.66 Å) Dy–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Dy3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Dy3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Dy3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Dy3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Dy3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Dy3+ atom.
DOI: 10.17188/1652935
title: Materials Data on VO2 by Materials Project

description: VO2 is beta Vanadium nitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of V–O bond distances ranging from 1.91–2.04 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of V–O bond distances ranging from 1.82–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms.
DOI: 10.17188/1652936
title: Materials Data on SmCo4B by Materials Project

description: SmCo4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.92 Å) and twelve longer (3.20 Å) Sm–Co bond lengths. In the second Sm site, Sm is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Sm–Co bond lengths are 2.91 Å. All Sm–B bond lengths are 2.92 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Co atoms. All Co–Co bond lengths are 2.45 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to four Sm, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. B is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Co atoms.
DOI: 10.17188/1652938
title: Materials Data on CsGaBP2HO9 by Materials Project

description: CsGaBP2HO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.57 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.12 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one GaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of B–O bond distances ranging from 1.46–1.50 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 three equivalent GaO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one B3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Ga3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ga3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ga3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, one B3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom.
DOI: 10.17188/1652939
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.77 Å. In the second Mg2+ site, Mg2+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.87–3.06 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.87 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.82 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si4- atom. The Si–Si bond length is 2.51 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si4- atom.
DOI: 10.17188/1652941
title: Materials Data on MoP4H38C13(NCl)4 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: 10.17188/1652942
title: Materials Data on Cr4Si2Cl2O7 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: 10.17188/1652944
title: Materials Data on Mg14FeNi by Materials Project

description: Mg14FeNi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent NiMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with eight MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.08 Å. Both Mg–Fe bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ni atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent NiMg12 cuboctahedra, edges with eight MgMg10Ni2 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.07 Å. Both Mg–Ni bond lengths are 3.07 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Fe, and one Ni atom. Both Mg–Mg bond lengths are 3.07 Å. The Mg–Fe bond length is 2.94 Å. The Mg–Ni bond length is 2.95 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgMg10Fe2 cuboctahedra, faces with three equivalent FeMg12 cuboctahedra, faces with three equivalent NiMg12 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. Fe is bonded to twelve Mg atoms to form FeMg12 cuboctahedra that share corners with six equivalent FeMg12 cuboctahedra, corners with twelve equivalent MgMg10Ni2 cuboctahedra, edges with six equivalent MgMg10Fe2 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with twelve MgMg10Fe2 cuboctahedra. Ni is bonded to twelve Mg atoms to form NiMg12 cuboctahedra that share corners with six equivalent NiMg12 cuboctahedra, corners with twelve equivalent MgMg10Fe2 cuboctahedra, edges with six equivalent MgMg10Ni2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with twelve MgMg10Ni2 cuboctahedra.
DOI: 10.17188/1652945
title: Materials Data on Ba(C2O5)2 by Materials Project

description: BaO2(CO2)4 is Cyanogen Chloride-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen carbon dioxide molecules and four caustic baryta molecules.
DOI: 10.17188/1652946
title: Materials Data on MnRu2W by Materials Project

description: WMnRu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two WMnRu2 ribbons oriented in the (1, 0, 0) direction. W is bonded in a linear geometry to two equivalent Ru atoms. Both W–Ru bond lengths are 2.14 Å. Mn is bonded in a linear geometry to two equivalent Ru atoms. Both Mn–Ru bond lengths are 2.61 Å. Ru is bonded in a linear geometry to one W and one Mn atom.
DOI: 10.17188/1652947
title: Materials Data on KB5O8 by Materials Project

description: KB5O8 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two KB5O8 sheets oriented in the (0, 1, 0) direction. K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share a cornercorner with one BO4 tetrahedra and corners with two equivalent KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.58–3.27 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one KO4 trigonal pyramid. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the third B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.33 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the fifth B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) B–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1652948
title: Materials Data on SO12 by Materials Project

description: (SO3)2(O2)9 is beta Plutonium-derived structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of twelve hydrogen peroxide molecules, four sulfur trioxide molecules, and four trioxidane molecules.
DOI: 10.17188/1652949
title: Materials Data on Gd4GaSbS9 by Materials Project

description: Gd4GaSbS9 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Gd–S bond distances ranging from 2.73–3.05 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Gd–S bond distances ranging from 2.74–2.88 Å. In the third Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Gd–S bond distances ranging from 2.74–2.85 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Gd–S bond distances ranging from 2.73–2.84 Å. Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.33 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.86 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Gd3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Gd3+ atoms. In the fourth S2- site, S2- is bonded to four Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Gd3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Gd3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded to four Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Gd3+, one Ga3+, and one Sb3+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ga3+ atom.