cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1656064
title: Materials Data on NaNi5O6 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: 10.17188/1656065
title: Materials Data on Li3MnPCO7 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: 10.17188/1656066
title: Materials Data on Ca5(GePd)6 by Materials Project

description: Ca5(PdGe)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Ge atoms to form face-sharing CaGe6 octahedra. All Ca–Ge bond lengths are 3.07 Å. In the second Ca site, Ca is bonded to six equivalent Pd and six equivalent Ge atoms to form CaGe6Pd6 cuboctahedra that share corners with twelve equivalent CaGe6Pd6 cuboctahedra, faces with six equivalent CaGe6Pd6 cuboctahedra, and faces with two equivalent CaGe6 octahedra. All Ca–Pd bond lengths are 3.13 Å. All Ca–Ge bond lengths are 3.24 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.60 Å. Ge is bonded in a 10-coordinate geometry to five Ca, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.71 Å.
DOI: 10.17188/1656067
title: Materials Data on Sr3Ca5Mn8O20 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: 10.17188/1656068
title: Materials Data on ZrMn6(GaSn2)2 by Materials Project

description: ZrMn6(GaSn2)2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to two equivalent Ga and six equivalent Sn atoms to form edge-sharing ZrGa2Sn6 hexagonal bipyramids. Both Zr–Ga bond lengths are 2.80 Å. All Zr–Sn bond lengths are 3.07 Å. Mn is bonded in a 12-coordinate geometry to two equivalent Ga and four Sn atoms. Both Mn–Ga bond lengths are 2.71 Å. There are two shorter (2.71 Å) and two longer (2.73 Å) Mn–Sn bond lengths. Ga is bonded to one Zr and six equivalent Mn atoms to form corner-sharing GaZrMn6 hexagonal pyramids. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Mn atoms.
DOI: 10.17188/1656069
title: Materials Data on MnGeTe2 by Materials Project

description: MnGeTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent Te2- atoms to form MnTe6 octahedra that share corners with six equivalent GeTe6 octahedra, edges with six equivalent MnTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Mn–Te bond lengths are 2.69 Å. Ge2+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent MnTe6 octahedra, edges with six equivalent MnTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ge–Te bond lengths are 2.98 Å. Te2- is bonded to three equivalent Mn2+ and three equivalent Ge2+ atoms to form a mixture of distorted edge and corner-sharing TeMn3Ge3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1656071
title: Materials Data on Li2VCrO4 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: 10.17188/1656072
title: Materials Data on TiP3WO12 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: 10.17188/1656073
title: Materials Data on Mg14ZrB by Materials Project

description: Mg14ZrB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent ZrMg10B2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.21 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent ZrMg10B2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.28 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, two equivalent Zr, and one B atom. There are two shorter (2.92 Å) and two longer (3.17 Å) Mg–Mg bond lengths. There are one shorter (3.15 Å) and one longer (3.19 Å) Mg–Zr bond lengths. The Mg–B bond length is 2.70 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent ZrMg10B2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.94–3.43 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Zr, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.01–3.35 Å. The Mg–Zr bond length is 3.09 Å. The Mg–B bond length is 2.96 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Zr atom to form MgMg11Zr cuboctahedra that share corners with six equivalent MgMg11Zr cuboctahedra, edges with two equivalent ZrMg10B2 cuboctahedra, edges with six MgMg12 cuboctahedra, a faceface with one ZrMg10B2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. The Mg–Zr bond length is 3.04 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to nine Mg and one B atom. The Mg–B bond length is 2.90 Å. Zr is bonded to ten Mg and two equivalent B atoms to form distorted ZrMg10B2 cuboctahedra that share corners with six equivalent ZrMg10B2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with four equivalent MgMg11Zr cuboctahedra, and faces with four MgMg12 cuboctahedra. Both Zr–B bond lengths are 3.04 Å. B is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zr atoms.
DOI: 10.17188/1656074
title: Materials Data on V2Zn3O7 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: 10.17188/1656077
title: Materials Data on Sc4CoSi7 by Materials Project

description: Sc4CoSi7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–3.05 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.78–2.86 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.61–2.79 Å. In the fourth Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.92 Å. Co2+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.59–2.75 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Sc+2.50+, two equivalent Co2+, and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the third Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to four Sc+2.50+, two equivalent Co2+, and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.41 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Co2+ atoms.
DOI: 10.17188/1656078
title: Materials Data on NiSeO10 by Materials Project

description: NiO6SeO4 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four NiO6 clusters and four SeO4 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.80–1.87 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In each SeO4 cluster, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.69 Å) and two longer (1.70 Å) Se–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom.
DOI: 10.17188/1656079
title: Materials Data on KCaH3 by Materials Project

description: KCaH3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to four H1- atoms. There are a spread of K–H bond distances ranging from 2.83–2.99 Å. Ca2+ is bonded to six H1- atoms to form corner-sharing CaH6 octahedra. The corner-sharing octahedral tilt angles are 19°. All Ca–H bond lengths are 2.26 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ca2+ atoms. In the second H1- site, H1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1656081
title: Materials Data on B10H13I by Materials Project

description: BHB3H5B6H7I crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boranediylradical molecules, four B3H5 clusters, and four B6H7I clusters. In each B3H5 cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.35 Å) B–H bond length. In the second B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In each B6H7I cluster, there are six inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one B+1.20- and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.19 Å. In the second B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to five B+1.20- and one I1- atom. There are a spread of B–B bond distances ranging from 1.72–1.79 Å. The B–I bond length is 2.21 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted single-bond geometry to one B+1.20- and one H1+ atom. The B–H bond length is 1.20 Å. In the fourth B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to one B+1.20- and two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the fifth B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to one B+1.20- and three H1+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the sixth B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to one B+1.20- and two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the seventh H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. I1- is bonded in a single-bond geometry to one B+1.20- atom.
DOI: 10.17188/1656082
title: Materials Data on Li4Nb2Fe3Co3O16 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: 10.17188/1656084
title: Materials Data on BaMg6B by Materials Project

description: BaMg6B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to two equivalent Ba, twelve Mg, and two equivalent B atoms. Both Ba–Ba bond lengths are 3.96 Å. There are a spread of Ba–Mg bond distances ranging from 3.38–3.96 Å. Both Ba–B bond lengths are 3.60 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to one Ba, two equivalent Mg, and two equivalent B atoms. Both Mg–Mg bond lengths are 3.14 Å. Both Mg–B bond lengths are 2.44 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Ba and six Mg atoms. There are four shorter (3.05 Å) and two longer (3.27 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Ba, two equivalent Mg, and one B atom. The Mg–B bond length is 2.69 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Ba and six Mg atoms. B is bonded in a 6-coordinate geometry to two equivalent Ba and six Mg atoms.
DOI: 10.17188/1656085
title: Materials Data on Al12Ga(S2O33)2 by Materials Project

description: GaAl12O50(SO4)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of sixteen sulfuric acid molecules and one GaAl12O50 framework. In the GaAl12O50 framework, Ga is bonded to four equivalent O atoms to form GaO4 tetrahedra that share corners with twelve equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ga–O bond lengths are 2.08 Å. Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one GaO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded to one Ga and three equivalent Al atoms to form corner-sharing OAl3Ga tetrahedra. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.44 Å. In the third O site, O is bonded in a single-bond geometry to one Al atom. In the fourth O site, O is bonded in a trigonal planar geometry to three equivalent O atoms. All O–O bond lengths are 1.68 Å. In the fifth O site, O is bonded in a distorted L-shaped geometry to two equivalent Al and one O atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom.
DOI: 10.17188/1656086
title: Materials Data on IrPt(NCl)5 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: 10.17188/1656088
title: Materials Data on CrN2 by Materials Project

description: CrN2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.70 Å) and three longer (1.74 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.75 Å) Cr–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1656089
title: Materials Data on Pr2MgSe4 by Materials Project

description: MgPr2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a trigonal pyramidal geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.46–2.60 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.92–3.28 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.82–3.11 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Pr3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Pr3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Pr3+ atoms.
DOI: 10.17188/1656090
title: Materials Data on BaSrCa2 by Materials Project

description: BaSrCa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaSrCa2 ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to two equivalent Ca atoms. Both Ba–Ca bond lengths are 3.57 Å. Sr is bonded in a linear geometry to two equivalent Ca atoms. Both Sr–Ca bond lengths are 4.13 Å. Ca is bonded in a linear geometry to one Ba and one Sr atom.
DOI: 10.17188/1656091
title: Materials Data on CdIn2Ga by Materials Project

description: CdIn2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CdIn2Ga ribbons oriented in the (1, 0, 0) direction. Cd is bonded in a linear geometry to two equivalent In atoms. Both Cd–In bond lengths are 3.09 Å. In is bonded in a linear geometry to one Cd and one Ga atom. The In–Ga bond length is 2.73 Å. Ga is bonded in a linear geometry to two equivalent In atoms.
DOI: 10.17188/1656093
title: Materials Data on K2AsAuI6 by Materials Project

description: K2AuAsI6 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 AuI6 octahedra, and faces with four equivalent AsI6 octahedra. All K–I bond lengths are 4.13 Å. Au1- is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent AsI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 2.94 Å. As5+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.89 Å. I1- is bonded to four equivalent K1+, one Au1-, and one As5+ atom to form a mixture of distorted edge, corner, and face-sharing IK4AsAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1656094
title: Materials Data on Nb2CuS4 by Materials Project

description: Nb2CuS4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma 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 six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Nb–S bond distances ranging from 2.43–2.72 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Nb–S bond distances ranging from 2.42–2.66 Å. Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Nb+3.50+ and one Cu1+ atom.
DOI: 10.17188/1656095
title: Materials Data on Rb2GaAuBr6 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