cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753312
title: Materials Data on Cs2KBiI6 by Materials Project

description: Cs2KBiI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent KI6 octahedra, and faces with four equivalent BiI6 octahedra. All Cs–I bond lengths are 4.58 Å. K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent BiI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.39 Å. Bi3+ is bonded to six equivalent I1- atoms to form BiI6 octahedra that share corners with six equivalent KI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–I bond lengths are 3.08 Å. I1- is bonded in a linear geometry to four equivalent Cs1+, one K1+, and one Bi3+ atom.
DOI: 10.17188/1753313
title: Materials Data on BaO4 by Materials Project

description: BaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.21 Å. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Ba and one O atom to form a mixture of edge and corner-sharing OBa3O tetrahedra. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a 4-coordinate geometry to three equivalent Ba and one O atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba and one O atom.
DOI: 10.17188/1753315
title: Materials Data on Li2UN2 by Materials Project

description: Li2UN2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with six equivalent UN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three equivalent UN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–58°. There are one shorter (2.11 Å) and three longer (2.22 Å) Li–N bond lengths. U4+ is bonded to six equivalent N3- atoms to form UN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All U–N bond lengths are 2.37 Å. N3- is bonded to four equivalent Li1+ and three equivalent U4+ atoms to form a mixture of distorted edge and corner-sharing NLi4U3 pentagonal bipyramids.
DOI: 10.17188/1753316
title: Materials Data on Ba3Co3N5 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: 10.17188/1753317
title: Materials Data on Cs2O2 by Materials Project

description: Cs2O2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs is bonded to seven equivalent O atoms to form a mixture of distorted edge, face, and corner-sharing CsO7 square pyramids. There are a spread of Cs–O bond distances ranging from 3.02–3.64 Å. O is bonded to seven equivalent Cs atoms to form a mixture of distorted edge, face, and corner-sharing OCs7 square pyramids.
DOI: 10.17188/1753318
title: Materials Data on Fe2O3 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: 10.17188/1753319
title: Materials Data on Li2VSn(PO4)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: 10.17188/1753320
title: Materials Data on B4Os by Materials Project

description: OsB4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Os6+ sites. In the first Os6+ site, Os6+ is bonded in a 12-coordinate geometry to fourteen B+1.50- atoms. There are two shorter (2.36 Å) and twelve longer (2.40 Å) Os–B bond lengths. In the second Os6+ site, Os6+ is bonded to twelve equivalent B+1.50- atoms to form face-sharing OsB12 cuboctahedra. All Os–B bond lengths are 2.41 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Os6+ and five B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.77–1.93 Å. In the second B+1.50- site, B+1.50- is bonded in a 1-coordinate geometry to one Os6+ and seven B+1.50- atoms. The B–B bond length is 1.73 Å.
DOI: 10.17188/1753321
title: Materials Data on Al2GeO6 by Materials Project

description: Al2GeO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent GeO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Al–O bond distances ranging from 1.84–1.97 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with eight equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Al and one Ge atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Ge atom. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Al and one Ge atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms.
DOI: 10.17188/1753322
title: Materials Data on Y2Mg by Materials Project

description: MgY2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Y atoms. There are three shorter (3.42 Å) and three longer (3.43 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Y atoms. There are three shorter (3.42 Å) and three longer (3.43 Å) Mg–Y bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Y atoms to form a mixture of edge, face, and corner-sharing YY12 cuboctahedra. There are six shorter (3.52 Å) and six longer (3.55 Å) Y–Y bond lengths. In the second Y site, Y is bonded to three equivalent Mg and nine Y atoms to form YY9Mg3 cuboctahedra that share corners with eighteen YY9Mg3 cuboctahedra, edges with twelve YY12 cuboctahedra, and faces with fourteen YY12 cuboctahedra. All Y–Y bond lengths are 3.55 Å. In the third Y site, Y is bonded to six Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with eighteen YY9Mg3 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, and faces with eight YY9Mg3 cuboctahedra. All Y–Y bond lengths are 3.55 Å.
DOI: 10.17188/1753323
title: Materials Data on Fe3OF5 by Materials Project

description: Fe3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. The Fe–O bond length is 1.91 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.10 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (2.06 Å) and four longer (2.14 Å) Fe–F bond lengths. In the third Fe+2.33+ site, Fe+2.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. Both Fe–O bond lengths are 1.90 Å. There are two shorter (2.08 Å) and two longer (2.09 Å) Fe–F bond lengths. In the fourth Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. The Fe–O bond length is 2.05 Å. There are a spread of Fe–F bond distances ranging from 2.12–2.22 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.33+ atoms.
DOI: 10.17188/1753324
title: Materials Data on Li3Fe(BO2)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: 10.17188/1753325
title: Materials Data on Li4Mn3(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: 10.17188/1753326
title: Materials Data on DyZnPd by Materials Project

description: DyPdZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Pd and six equivalent Zn atoms. There are four shorter (2.94 Å) and one longer (2.97 Å) Dy–Pd bond lengths. There are two shorter (3.15 Å) and four longer (3.23 Å) Dy–Zn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Zn atoms. All Pd–Zn bond lengths are 2.67 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Zn atoms. All Pd–Zn bond lengths are 2.79 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Dy and four Pd atoms.
DOI: 10.17188/1753327
title: Materials Data on Cs2HgAsCl6 by Materials Project

description: Cs2HgAsCl6 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 HgCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All Cs–Cl bond lengths are 3.84 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.91 Å. As2+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.52 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Hg2+, and one As2+ atom.
DOI: 10.17188/1753328
title: Materials Data on PW4Cl11 by Materials Project

description: W4PCl11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two W4PCl11 sheets oriented in the (1, 0, 0) direction. there are two inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to one P3- and five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing WPCl5 octahedra. The corner-sharing octahedral tilt angles are 73°. The W–P bond length is 2.39 Å. There are a spread of W–Cl bond distances ranging from 2.42–2.61 Å. In the second W+3.50+ site, W+3.50+ is bonded to one P3- and five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing WPCl5 octahedra. The corner-sharing octahedral tilt angles are 73°. The W–P bond length is 2.39 Å. There are a spread of W–Cl bond distances ranging from 2.42–2.60 Å. P3- is bonded in a distorted single-bond geometry to four W+3.50+ and one Cl1- atom. The P–Cl bond length is 2.04 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P3- atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms.
DOI: 10.17188/1753329
title: Materials Data on NaMg6C by Materials Project

description: NaMg6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six Mg atoms. There are two shorter (3.07 Å) and four longer (3.20 Å) Na–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg and one C atom. Both Mg–Mg bond lengths are 3.43 Å. The Mg–C bond length is 2.30 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Na and two equivalent C atoms. Both Mg–C bond lengths are 2.25 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Na and two equivalent Mg atoms. Both Mg–Mg bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg atoms. Both Mg–Mg bond lengths are 3.45 Å. C is bonded in a 6-coordinate geometry to six Mg atoms.
DOI: 10.17188/1753330
title: Materials Data on Li4MnV2WO12 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: 10.17188/1753331
title: Materials Data on V2CoO6 by Materials Project

description: CoV2O6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CoV2O6 sheet oriented in the (0, 0, 1) direction. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.98 Å. Co2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Co2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V5+ atoms.
DOI: 10.17188/1753332
title: Materials Data on LiV5O7F 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: 10.17188/1753333
title: Materials Data on Co4(CuO4)3 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: 10.17188/1753334
title: Materials Data on Pm3Tm by Materials Project

description: TmPm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Pm atoms to form TmPm12 cuboctahedra that share corners with four equivalent TmPm12 cuboctahedra, corners with eight equivalent PmPm8Tm4 cuboctahedra, edges with eight equivalent TmPm12 cuboctahedra, edges with sixteen equivalent PmPm8Tm4 cuboctahedra, faces with four equivalent TmPm12 cuboctahedra, and faces with fourteen PmPm8Tm4 cuboctahedra. There are four shorter (3.61 Å) and eight longer (3.62 Å) Tm–Pm bond lengths. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent Tm and eight Pm atoms to form PmPm8Tm4 cuboctahedra that share corners with twelve equivalent PmPm8Tm4 cuboctahedra, edges with eight equivalent TmPm12 cuboctahedra, edges with sixteen PmPm8Tm4 cuboctahedra, faces with four equivalent TmPm12 cuboctahedra, and faces with fourteen PmPm8Tm4 cuboctahedra. There are four shorter (3.61 Å) and four longer (3.62 Å) Pm–Pm bond lengths. In the second Pm site, Pm is bonded to four equivalent Tm and eight equivalent Pm atoms to form PmPm8Tm4 cuboctahedra that share corners with four equivalent PmPm8Tm4 cuboctahedra, corners with eight equivalent TmPm12 cuboctahedra, edges with twenty-four PmPm8Tm4 cuboctahedra, faces with six equivalent TmPm12 cuboctahedra, and faces with twelve PmPm8Tm4 cuboctahedra.
DOI: 10.17188/1753335
title: Materials Data on LiNiPO4 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: 10.17188/1753336
title: Materials Data on Cs3DyCl6 by Materials Project

description: Cs3DyCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl6 octahedra, and faces with four equivalent DyCl6 octahedra. All Cs–Cl bond lengths are 4.21 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent DyCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.29 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent CsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.64 Å. Cl1- is bonded in a distorted linear geometry to five Cs1+ and one Dy3+ atom.
DOI: 10.17188/1753337
title: Materials Data on Sr7RhN6 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: 10.17188/1753338
title: Materials Data on ReIr2(NCl)10 by Materials Project

description: ReCl6(IrN5Cl2)2 is Calaverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two hexachlororhenium molecules and four IrN5Cl2 clusters. In each IrN5Cl2 cluster, Ir+4.50+ is bonded in a 3-coordinate geometry to five N+0.60- and one Cl1- atom. There are a spread of Ir–N bond distances ranging from 1.78–2.36 Å. The Ir–Cl bond length is 2.52 Å. There are three inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ir+4.50+ atom. In the second N+0.60- site, N+0.60- is bonded in a distorted L-shaped geometry to one Ir+4.50+ and one Cl1- atom. The N–Cl bond length is 1.53 Å. In the third N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ir+4.50+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ir+4.50+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent N+0.60- atoms.
DOI: 10.17188/1753339
title: Materials Data on Zn2Cr3GaSe8 by Materials Project

description: Cr3Zn2GaSe8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent ZnSe4 tetrahedra, edges with two equivalent GaSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are four shorter (2.55 Å) and two longer (2.56 Å) Cr–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent GaSe6 octahedra and corners with nine equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (2.49 Å) and one longer (2.51 Å) Zn–Se bond lengths. Ga3+ is bonded to six equivalent Se2- atoms to form GaSe6 octahedra that share corners with six equivalent ZnSe4 tetrahedra and edges with six equivalent CrSe6 octahedra. All Ga–Se bond lengths are 2.60 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form distorted SeZnCr3 trigonal pyramids that share corners with twelve SeZnCr3 trigonal pyramids and edges with three equivalent SeZnCr2Ga trigonal pyramids. In the second Se2- site, Se2- is bonded to two equivalent Cr3+, one Zn2+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeZnCr2Ga trigonal pyramids.
DOI: 10.17188/1753340
title: Materials Data on ThCdCu2 by Materials Project

description: ThCu2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Th–Cu bond lengths are 2.95 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Cd atoms. All Cu–Cd bond lengths are 2.95 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1753341
title: Materials Data on Li2NiO3 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