cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718491
title: Materials Data on MnNiO3 by Materials Project

description: NiMnO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent NiO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with four equivalent NiO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Mn–O bond distances ranging from 1.79–2.02 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, edges with two equivalent NiO6 octahedra, and edges with four equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ni–O bond distances ranging from 1.98–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mn2+ and two equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mn2+ and two equivalent Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Ni4+ atoms.
DOI: 10.17188/1718492
title: Materials Data on Nd4Re6O19 by Materials Project

description: Nd4Re6O19 crystallizes in the cubic I23 space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.56 Å. Re+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Re–O bond distances ranging from 1.99–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Re+4.33+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Nd3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two equivalent Re+4.33+ atoms.
DOI: 10.17188/1718493
title: Materials Data on TaTe4Os by Materials Project

description: TaOsTe4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two TaOsTe4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with four TaTe6 octahedra and edges with two equivalent OsTe6 pentagonal pyramids. There are a spread of Ta–Te bond distances ranging from 2.71–2.96 Å. In the second Ta5+ site, Ta5+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share edges with two equivalent OsTe6 octahedra and edges with four TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.70–2.94 Å. There are two inequivalent Os3+ sites. In the first Os3+ site, Os3+ is bonded to six Te2- atoms to form distorted OsTe6 octahedra that share edges with two equivalent TaTe6 octahedra, edges with two equivalent OsTe6 octahedra, and edges with two equivalent OsTe6 pentagonal pyramids. There are a spread of Os–Te bond distances ranging from 2.69–2.77 Å. In the second Os3+ site, Os3+ is bonded to six Te2- atoms to form distorted OsTe6 pentagonal pyramids that share edges with two equivalent TaTe6 octahedra, edges with two equivalent OsTe6 octahedra, and edges with two equivalent OsTe6 pentagonal pyramids. There are a spread of Os–Te bond distances ranging from 2.69–2.78 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Os3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Os3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Os3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Os3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Os3+ atom. In the seventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Os3+ atom.
DOI: 10.17188/1718494
title: Materials Data on KMnO2 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: 10.17188/1718495
title: Materials Data on YGe2Pd by Materials Project

description: YPdGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to six equivalent Pd and eight Ge atoms. There are four shorter (3.23 Å) and two longer (3.30 Å) Y–Pd bond lengths. There are six shorter (3.02 Å) and two longer (3.08 Å) Y–Ge bond lengths. In the second Y site, Y is bonded in a 8-coordinate geometry to four equivalent Pd and ten Ge atoms. All Y–Pd bond lengths are 3.25 Å. There are a spread of Y–Ge bond distances ranging from 3.26–3.40 Å. Pd is bonded in a 10-coordinate geometry to five Y and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.49–2.68 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.43 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Y, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Y, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.44 Å.
DOI: 10.17188/1718496
title: Materials Data on Ce2Mg by Materials Project

description: MgCe2 is beta-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ce atoms to form MgCe9Mg3 cuboctahedra that share corners with six equivalent MgCe9Mg3 cuboctahedra, corners with twelve CeCe8Mg4 cuboctahedra, edges with four equivalent MgCe9Mg3 cuboctahedra, edges with fourteen CeCe7Mg5 cuboctahedra, faces with six equivalent MgCe9Mg3 cuboctahedra, and faces with fourteen CeCe7Mg5 cuboctahedra. There are one shorter (3.12 Å) and two longer (3.23 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.29–3.47 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to five equivalent Mg and seven Ce atoms to form CeCe7Mg5 cuboctahedra that share corners with six equivalent MgCe9Mg3 cuboctahedra, corners with twelve CeCe8Mg4 cuboctahedra, edges with five equivalent MgCe9Mg3 cuboctahedra, edges with thirteen CeCe7Mg5 cuboctahedra, faces with eight equivalent MgCe9Mg3 cuboctahedra, and faces with twelve CeCe7Mg5 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.21–3.31 Å. In the second Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with six equivalent MgCe9Mg3 cuboctahedra, corners with twelve CeCe8Mg4 cuboctahedra, edges with nine equivalent MgCe9Mg3 cuboctahedra, edges with nine CeCe7Mg5 cuboctahedra, faces with six equivalent MgCe9Mg3 cuboctahedra, and faces with fourteen CeCe7Mg5 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.23–3.51 Å.
DOI: 10.17188/1718497
title: Materials Data on Ho2FeSi2 by Materials Project

description: Ho2FeSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Ho–Si bond distances ranging from 2.87–3.22 Å. In the second Ho3+ site, Ho3+ is bonded to six Si4- atoms to form distorted HoSi6 pentagonal pyramids that share corners with four equivalent HoSi6 pentagonal pyramids, corners with four equivalent FeSi4 tetrahedra, edges with six equivalent HoSi6 pentagonal pyramids, edges with two equivalent FeSi4 tetrahedra, and a faceface with one HoSi6 pentagonal pyramid. There are a spread of Ho–Si bond distances ranging from 2.83–3.15 Å. Fe2+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent HoSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent HoSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Fe–Si bond distances ranging from 2.33–2.47 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Ho3+, three equivalent Fe2+, and one Si4- atom. The Si–Si bond length is 2.82 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Ho3+, one Fe2+, and one Si4- atom. The Si–Si bond length is 2.52 Å.
DOI: 10.17188/1718498
title: Materials Data on H18IrC6S3(ClO)3 by Materials Project

description: (CH3)6IrS3(OCl)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of twelve methane molecules and two IrS3(OCl)3 clusters. In each IrS3(OCl)3 cluster, Ir5+ is bonded in an octahedral geometry to two S2-, one O2-, and three Cl1- atoms. There are one shorter (2.24 Å) and one longer (2.29 Å) Ir–S bond lengths. The Ir–O bond length is 2.15 Å. There are one shorter (2.37 Å) and two longer (2.39 Å) Ir–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ir5+ and one O2- atom. The S–O bond length is 1.48 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ir5+ and one O2- atom. The S–O bond length is 1.48 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ir5+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom.
DOI: 10.17188/1718499
title: Materials Data on Li2ZnCu3 by Materials Project

description: Li2Cu3Zn is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to nine equivalent Cu and three equivalent Zn atoms. There are six shorter (2.90 Å) and three longer (2.92 Å) Li–Cu bond lengths. All Li–Zn bond lengths are 2.90 Å. Cu is bonded to six equivalent Li, four equivalent Cu, and two equivalent Zn atoms to form CuLi6Zn2Cu4 cuboctahedra that share corners with four equivalent ZnLi6Cu6 cuboctahedra, corners with fourteen equivalent CuLi6Zn2Cu4 cuboctahedra, edges with six equivalent CuLi6Zn2Cu4 cuboctahedra, faces with six equivalent ZnLi6Cu6 cuboctahedra, and faces with twelve equivalent CuLi6Zn2Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.47 Å. Both Cu–Zn bond lengths are 2.49 Å. Zn is bonded to six equivalent Li and six equivalent Cu atoms to form ZnLi6Cu6 cuboctahedra that share corners with six equivalent ZnLi6Cu6 cuboctahedra, corners with twelve equivalent CuLi6Zn2Cu4 cuboctahedra, edges with six equivalent ZnLi6Cu6 cuboctahedra, and faces with eighteen equivalent CuLi6Zn2Cu4 cuboctahedra.
DOI: 10.17188/1718500
title: Materials Data on La2Ti3(BiO6)2 by Materials Project

description: Bi2La2Ti3O12 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.53–3.06 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.89–1.98 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.33 Å. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.89 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1718501
title: Materials Data on AlZnH4O2F5 by Materials Project

description: ZnAlH4O2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zn2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form distorted ZnO2F4 octahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 40°. Both Zn–O bond lengths are 2.07 Å. All Zn–F bond lengths are 2.12 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 30–40°. There is four shorter (1.84 Å) and two longer (1.88 Å) Al–F bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to one Zn2+ and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1718503
title: Materials Data on Li3Cr3(NiO6)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: 10.17188/1718504
title: Materials Data on Sr5FeMo4O15 by Materials Project

description: Sr5Mo4FeO15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–3.02 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.96 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.84–2.88 Å. There are two inequivalent Mo+4.25+ sites. In the first Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.97–2.04 Å. In the second Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.00–2.11 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (1.98 Å) and four longer (2.04 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Mo+4.25+, and one Fe3+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mo+4.25+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mo+4.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mo+4.25+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.25+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Mo+4.25+ atoms.
DOI: 10.17188/1718506
title: Materials Data on Hf2NiOs by Materials Project

description: Hf2OsNi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2OsNi ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Os and one Ni atom. The Hf–Os bond length is 2.32 Å. The Hf–Ni bond length is 2.37 Å. Os is bonded in a linear geometry to two equivalent Hf atoms. Ni is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1718508
title: Materials Data on HfCrCuS4 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: 10.17188/1718509
title: Materials Data on PrGaPd2 by Materials Project

description: PrPd2Ga crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to ten equivalent Pd and three equivalent Ga atoms. There are a spread of Pr–Pd bond distances ranging from 3.10–3.73 Å. There are a spread of Pr–Ga bond distances ranging from 3.13–3.18 Å. Pd is bonded in a 12-coordinate geometry to five equivalent Pr, four equivalent Pd, and three equivalent Ga atoms. There are a spread of Pd–Pd bond distances ranging from 2.82–3.21 Å. There are a spread of Pd–Ga bond distances ranging from 2.59–2.69 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Pd atoms.
DOI: 10.17188/1718510
title: Materials Data on Cs2YAuCl6 by Materials Project

description: Cs2YAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent YCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Cs–Cl bond lengths are 3.85 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.65 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent YCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.79 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Y3+, and one Au1+ atom.
DOI: 10.17188/1718511
title: Materials Data on MgMn(SiO3)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: 10.17188/1718512
title: Materials Data on Ga3Si by Materials Project

description: Ga3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ga is bonded to eight equivalent Ga and four equivalent Si atoms to form GaGa8Si4 cuboctahedra that share corners with four equivalent SiGa12 cuboctahedra, corners with fourteen equivalent GaGa8Si4 cuboctahedra, edges with six equivalent SiGa12 cuboctahedra, edges with twelve equivalent GaGa8Si4 cuboctahedra, faces with four equivalent SiGa12 cuboctahedra, and faces with sixteen equivalent GaGa8Si4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.92–3.04 Å. There are two shorter (2.90 Å) and two longer (3.00 Å) Ga–Si bond lengths. Si is bonded to twelve equivalent Ga atoms to form SiGa12 cuboctahedra that share corners with six equivalent SiGa12 cuboctahedra, corners with twelve equivalent GaGa8Si4 cuboctahedra, edges with eighteen equivalent GaGa8Si4 cuboctahedra, faces with eight equivalent SiGa12 cuboctahedra, and faces with twelve equivalent GaGa8Si4 cuboctahedra.
DOI: 10.17188/1718513
title: Materials Data on Na2CrAuF6 by Materials Project

description: Na2CrAuF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form distorted NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent CrF6 octahedra, and faces with four equivalent AuF6 octahedra. All Na–F bond lengths are 3.06 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 1.93 Å. Au1+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.39 Å. F1- is bonded in a distorted linear geometry to four equivalent Na1+, one Cr3+, and one Au1+ atom.
DOI: 10.17188/1718515
title: Materials Data on InCu(MoO4)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: 10.17188/1718516
title: Materials Data on MnH8(NF3)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