cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1673983
title: Materials Data on MnNi3O4 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: 10.17188/1673984
title: Materials Data on RbNd(WO4)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: 10.17188/1673985
title: Materials Data on Ba2InHg by Materials Project

description: Ba2HgIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2HgIn ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to one Hg and one In atom. The Ba–Hg bond length is 3.72 Å. The Ba–In bond length is 3.36 Å. Hg is bonded in a linear geometry to two equivalent Ba atoms. In is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1673986
title: Materials Data on SmCrO3 by Materials Project

description: SmCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.75 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OSm2Cr2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1673987
title: Materials Data on Cs3Sn4Au by Materials Project

description: Cs3AuSn4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to three Sn atoms. There are one shorter (3.76 Å) and two longer (3.88 Å) Cs–Sn bond lengths. In the second Cs site, Cs is bonded in a 12-coordinate geometry to two equivalent Au and four equivalent Sn atoms. Both Cs–Au bond lengths are 4.01 Å. There are two shorter (3.77 Å) and two longer (4.34 Å) Cs–Sn bond lengths. Au is bonded in a 6-coordinate geometry to two equivalent Cs and four Sn atoms. There are two shorter (2.81 Å) and two longer (2.82 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four Cs, one Au, and three Sn atoms. There are two shorter (3.00 Å) and one longer (3.07 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 2-coordinate geometry to one Cs, one Au, and two equivalent Sn atoms.
DOI: 10.17188/1673988
title: Materials Data on Ba5(Ga2Se5)2 by Materials Project

description: Ba5Ga4Se10 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.55–3.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.45 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.18–3.50 Å. There are two inequivalent Ga+2.50+ sites. In the first Ga+2.50+ site, Ga+2.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.37–2.47 Å. In the second Ga+2.50+ site, Ga+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.40 Å) and two longer (2.61 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ga+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ga+2.50+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga+2.50+ atom. In the fourth Se2- site, Se2- is bonded to five Ba2+ and one Ga+2.50+ atom to form distorted corner-sharing SeBa5Ga octahedra. The corner-sharing octahedra tilt angles range from 1–46°.
DOI: 10.17188/1673989
title: Materials Data on YSnGe by Materials Project

description: YSnGe is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to four equivalent Sn and six equivalent Ge atoms. There are two shorter (3.27 Å) and two longer (3.34 Å) Y–Sn bond lengths. There are four shorter (3.03 Å) and two longer (3.23 Å) Y–Ge bond lengths. Sn is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Sn atoms. All Sn–Sn bond lengths are 2.96 Å. Ge is bonded in a 8-coordinate geometry to six equivalent Y and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å.
DOI: 10.17188/1673990
title: Materials Data on Li6MnV3(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1673991
title: Materials Data on Au(OF3)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: 10.17188/1673992
title: Materials Data on ErBiPd by Materials Project

description: ErPdBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded to four equivalent Pd and six equivalent Bi atoms to form a mixture of distorted face and corner-sharing ErBi6Pd4 tetrahedra. All Er–Pd bond lengths are 2.90 Å. All Er–Bi bond lengths are 3.35 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.90 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Pd atoms.
DOI: 10.17188/1673994
title: Materials Data on Li2Mn3GaO8 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: 10.17188/1673995
title: Materials Data on ZrGaCu by Materials Project

description: ZrCuGa crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to six equivalent Cu and six equivalent Ga atoms to form a mixture of edge and face-sharing ZrGa6Cu6 cuboctahedra. All Zr–Cu bond lengths are 2.93 Å. All Zr–Ga bond lengths are 2.93 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. Ga is bonded in a 3-coordinate geometry to six equivalent Zr and three equivalent Cu atoms.
DOI: 10.17188/1673996
title: Materials Data on Tm(Ni2As)2 by Materials Project

description: Tm(Ni2As)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tm is bonded to six equivalent As atoms to form a mixture of distorted edge and corner-sharing TmAs6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.88 Å) and four longer (2.90 Å) Tm–As bond lengths. Ni is bonded in a 3-coordinate geometry to three equivalent As atoms. All Ni–As bond lengths are 2.39 Å. As is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Ni atoms.
DOI: 10.17188/1673997
title: Materials Data on Sr5Sb2As by Materials Project

description: Sr5Sb2As crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Sb and one As atom to form a mixture of distorted corner, edge, and face-sharing SrSb4As square pyramids. There are two shorter (3.42 Å) and two longer (3.45 Å) Sr–Sb bond lengths. The Sr–As bond length is 3.33 Å. In the second Sr site, Sr is bonded in a 5-coordinate geometry to four equivalent Sb and one As atom. There are two shorter (3.52 Å) and two longer (3.56 Å) Sr–Sb bond lengths. The Sr–As bond length is 3.11 Å. In the third Sr site, Sr is bonded in a 4-coordinate geometry to three equivalent Sb and two equivalent As atoms. There are a spread of Sr–Sb bond distances ranging from 3.54–3.93 Å. There are one shorter (3.12 Å) and one longer (3.32 Å) Sr–As bond lengths. In the fourth Sr site, Sr is bonded to four equivalent Sb and one As atom to form a mixture of distorted corner, edge, and face-sharing SrSb4As trigonal bipyramids. There are two shorter (3.46 Å) and two longer (3.53 Å) Sr–Sb bond lengths. The Sr–As bond length is 3.15 Å. Sb is bonded in a 9-coordinate geometry to nine Sr atoms. As is bonded to seven Sr atoms to form distorted edge-sharing AsSr7 pentagonal bipyramids.
DOI: 10.17188/1673998
title: Materials Data on BaAl2O4 by Materials Project

description: BaAl2O4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.21 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.77 Å) Al–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1674000
title: Materials Data on Y2MnFeO6 by Materials Project

description: Y2FeMnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.69 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Mn–O bond distances ranging from 1.97–2.20 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+, one Mn3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+, one Mn3+, and one Fe3+ atom. In the third O2- site, O2- is bonded to two equivalent Y3+, one Mn3+, and one Fe3+ atom to form distorted corner-sharing OY2MnFe trigonal pyramids.
DOI: 10.17188/1674001
title: Materials Data on Mg14FeNi by Materials Project

description: Mg14FeNi 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 a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.28 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.27 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg, one Fe, and one Ni atom. Both Mg–Mg bond lengths are 2.97 Å. The Mg–Fe bond length is 2.82 Å. The Mg–Ni bond length is 2.76 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.35 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg, one Fe, and one Ni atom. There are one shorter (3.06 Å) and one longer (3.24 Å) Mg–Mg bond lengths. The Mg–Fe bond length is 2.79 Å. The Mg–Ni bond length is 2.78 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Fe atom to form distorted MgMg11Fe cuboctahedra that share corners with six equivalent MgMg11Fe cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.17 Å. The Mg–Fe bond length is 2.95 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to five Mg and one Ni atom. The Mg–Ni bond length is 2.92 Å. Fe is bonded in a 12-coordinate geometry to eight Mg atoms. Ni is bonded in a 8-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1674002
title: Materials Data on Li5Fe8(BO3)8 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: 10.17188/1674003
title: Materials Data on HoBi2C 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: 10.17188/1674004
title: Materials Data on BaYbCuTe3 by Materials Project

description: BaYbCuTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are six shorter (3.51 Å) and two longer (4.01 Å) Ba–Te bond lengths. Yb3+ is bonded to six Te2- atoms to form YbTe6 octahedra that share corners with two equivalent YbTe6 octahedra, edges with two equivalent YbTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are two shorter (3.07 Å) and four longer (3.13 Å) Yb–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and edges with four equivalent YbTe6 octahedra. All Cu–Te bond lengths are 2.66 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Yb3+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded to two equivalent Ba2+, two equivalent Yb3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Yb2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1674006
title: Materials Data on Mg6CuC by Materials Project

description: Mg6CuC crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Mg6CuC sheets oriented in the (0, 1, 0) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in an L-shaped geometry to two equivalent C atoms. Both Mg–C bond lengths are 2.47 Å. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent C atoms. Both Mg–C bond lengths are 2.26 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Cu and one C atom. Both Mg–Cu bond lengths are 2.59 Å. The Mg–C bond length is 2.66 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.61 Å. Cu is bonded in a 6-coordinate geometry to six Mg atoms. C is bonded in a 8-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1674007
title: Materials Data on LiLa4CoO8 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: 10.17188/1674008
title: Materials Data on MgFe4(PO4)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: 10.17188/1674009
title: Materials Data on Nb5Ni41B12 by Materials Project

description: Nb5Ni41B12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted tetrahedral geometry to four Ni atoms. There are three shorter (2.46 Å) and one longer (2.47 Å) Nb–Ni bond lengths. In the second Nb site, Nb is bonded in a distorted tetrahedral geometry to four Ni atoms. There are one shorter (2.45 Å) and three longer (2.46 Å) Nb–Ni bond lengths. In the third Nb site, Nb is bonded in a distorted cuboctahedral geometry to twelve Ni atoms. There are six shorter (2.56 Å) and six longer (2.59 Å) Nb–Ni bond lengths. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.54 Å. Both Ni–B bond lengths are 2.07 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Nb and two equivalent B atoms. Both Ni–B bond lengths are 2.08 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.52 Å. Both Ni–B bond lengths are 2.07 Å. In the fourth Ni site, Ni is bonded to one Nb and three B atoms to form a mixture of distorted edge and corner-sharing NiNbB3 tetrahedra. There are one shorter (2.11 Å) and two longer (2.12 Å) Ni–B bond lengths. In the fifth Ni site, Ni is bonded to one Nb and three B atoms to form a mixture of distorted edge and corner-sharing NiNbB3 tetrahedra. There are two shorter (2.11 Å) and one longer (2.13 Å) Ni–B bond lengths. In the sixth Ni site, Ni is bonded to one Nb and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiNbB3 tetrahedra. All Ni–B bond lengths are 2.11 Å. In the seventh Ni site, Ni is bonded to one Nb and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiNbB3 tetrahedra. All Ni–B bond lengths are 2.12 Å. In the eighth Ni site, Ni is bonded in a cuboctahedral geometry to twelve Ni atoms. In the ninth Ni site, Ni is bonded in a 2-coordinate geometry to one Nb and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to eight Ni atoms. In the second B site, B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1674010
title: Materials Data on B6P2H14N2O19 by Materials Project

description: B6P2N2H14O19 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one B6P2N2H14O19 ribbon oriented in the (1, 0, 0) direction. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent PO4 tetrahedra. There is one shorter (1.44 Å) and three longer (1.49 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third 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 1.35–1.41 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. N2- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one O2- atom. The H–O bond length is 1.67 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh 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 ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+, one H1+, and one O2- atom. The O–O bond length is 3.08 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one O2- atom. The O–O bond length is 3.02 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four O2- atoms.
DOI: 10.17188/1674011
title: Materials Data on NbAsRu by Materials Project

description: NbRuAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent As atoms. All Nb–Ru bond lengths are 2.63 Å. All Nb–As bond lengths are 2.63 Å. Ru is bonded to four equivalent Nb atoms to form RuNb4 tetrahedra that share corners with four equivalent AsNb4 tetrahedra, corners with twelve equivalent RuNb4 tetrahedra, and edges with six equivalent AsNb4 tetrahedra. As is bonded to four equivalent Nb atoms to form AsNb4 tetrahedra that share corners with four equivalent RuNb4 tetrahedra, corners with twelve equivalent AsNb4 tetrahedra, and edges with six equivalent RuNb4 tetrahedra.