cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728798
title: Materials Data on Lu3Sn by Materials Project

description: Lu3Sn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Sn atoms to form distorted LuLu8Sn4 cuboctahedra that share corners with four equivalent SnLu12 cuboctahedra, corners with fourteen equivalent LuLu8Sn4 cuboctahedra, edges with six equivalent SnLu12 cuboctahedra, edges with twelve equivalent LuLu8Sn4 cuboctahedra, faces with four equivalent SnLu12 cuboctahedra, and faces with sixteen equivalent LuLu8Sn4 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.30–3.41 Å. There are two shorter (3.33 Å) and two longer (3.35 Å) Lu–Sn bond lengths. Sn is bonded to twelve equivalent Lu atoms to form SnLu12 cuboctahedra that share corners with six equivalent SnLu12 cuboctahedra, corners with twelve equivalent LuLu8Sn4 cuboctahedra, edges with eighteen equivalent LuLu8Sn4 cuboctahedra, faces with eight equivalent SnLu12 cuboctahedra, and faces with twelve equivalent LuLu8Sn4 cuboctahedra.
DOI: 10.17188/1728799
title: Materials Data on CeAgS2O9 by Materials Project

description: CeAgS2O9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ce–O bond distances ranging from 1.84–2.56 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted single-bond geometry to three O2- atoms. There are one shorter (1.85 Å) and two longer (2.55 Å) Ce–O bond lengths. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form distorted AgO6 pentagonal pyramids that share corners with six SO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.41–2.65 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form distorted AgO6 pentagonal pyramids that share corners with six SO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.41–2.65 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three AgO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent AgO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three AgO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Ce3+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Ce3+ atom.
DOI: 10.17188/1728800
title: Materials Data on Ba3P4O13 by Materials Project

description: Ba3P4O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.31 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.07 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom.
DOI: 10.17188/1728802
title: Materials Data on Ca3Ga2(Ge2O7)2 by Materials Project

description: Ca3Ga2Ge4O14 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.94 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.83 Å. Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is two shorter (1.77 Å) and two longer (1.83 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO4 tetrahedra and corners with four equivalent GaO4 tetrahedra. There is four shorter (1.90 Å) and two longer (2.02 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.72–1.82 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Ge4+ atom to form distorted corner-sharing OCa3Ge tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+, one Ga3+, and one Ge4+ atom.
DOI: 10.17188/1728803
title: Materials Data on Pr(InPt)2 by Materials Project

description: PrPt2In2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of Pr–Pt bond distances ranging from 3.04–3.24 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to five Pt and nine In atoms. There are a spread of Pr–Pt bond distances ranging from 2.94–3.28 Å. There are a spread of Pr–In bond distances ranging from 3.34–3.58 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Pr, two Pt, and six In atoms. There are one shorter (2.88 Å) and one longer (3.04 Å) Pt–Pt bond lengths. There are a spread of Pt–In bond distances ranging from 2.81–2.96 Å. In the second Pt site, Pt is bonded in a 10-coordinate geometry to three Pr, one Pt, and five In atoms. There are a spread of Pt–In bond distances ranging from 2.89–2.98 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to four Pr and five In atoms. There are a spread of Pt–In bond distances ranging from 2.76–2.84 Å. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to three equivalent Pr, one Pt, and three equivalent In atoms. There are two shorter (2.78 Å) and one longer (2.84 Å) Pt–In bond lengths. There are four inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to three equivalent Pr and five Pt atoms. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Pr and four Pt atoms. In the third In site, In is bonded in a 6-coordinate geometry to one Pr and six Pt atoms. In the fourth In site, In is bonded in a 4-coordinate geometry to three equivalent Pr and four Pt atoms.
DOI: 10.17188/1728804
title: Materials Data on Na14Fe2O9 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: 10.17188/1728805
title: Materials Data on HgPdF4 by Materials Project

description: PdHgF4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with four equivalent PdF6 octahedra and corners with eight equivalent HgF6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Pd–F bond distances ranging from 2.20–2.24 Å. Hg2+ is bonded to six F1- atoms to form HgF6 octahedra that share corners with four equivalent HgF6 octahedra and corners with eight equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Hg–F bond distances ranging from 2.31–2.39 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Pd2+ and one Hg2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Pd2+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1728807
title: Materials Data on ZrHg3 by Materials Project

description: ZrHg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing ZrHg12 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.23 Å) Zr–Hg bond lengths. Hg is bonded in a 4-coordinate geometry to four equivalent Zr atoms.
DOI: 10.17188/1728808
title: Materials Data on K(CrS2)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: 10.17188/1728809
title: Materials Data on Rb2Ti2(PO4)3 by Materials Project

description: Rb2Ti2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.20 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.26 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ti–O bond lengths are 2.00 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.03 Å) Ti–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–44°. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Ti+3.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Ti+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti+3.50+, and one P5+ atom.
DOI: 10.17188/1728810
title: Materials Data on RbPO4 by Materials Project

description: RbPO4 is Zircon structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.92 Å) and four longer (3.14 Å) Rb–O bond lengths. P is bonded in a tetrahedral geometry to four equivalent O atoms. All P–O bond lengths are 1.54 Å. O is bonded in a distorted single-bond geometry to two equivalent Rb and one P atom.
DOI: 10.17188/1728811
title: Materials Data on Rb2LiTlF6 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: 10.17188/1728812
title: Materials Data on LiTiCrO4 by Materials Project

description: LiCrTiO4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.13 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent CrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Cr3+ atoms to form distorted OLiTiCr2 tetrahedra that share corners with two equivalent OLi2Ti2Cr square pyramids, corners with two equivalent OLiTiCr2 tetrahedra, and edges with two equivalent OLi2Ti2Cr square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Cr3+ atom to form OLi2Ti2Cr square pyramids that share corners with two equivalent OLiTiCr2 tetrahedra, edges with two equivalent OLi2Ti2Cr square pyramids, and edges with two equivalent OLiTiCr2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cr3+ atom.
DOI: 10.17188/1728813
title: Materials Data on LiFe3(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: 10.17188/1728814
title: Materials Data on DyCrO2 by Materials Project

description: DyCrO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Dy is bonded to six equivalent O atoms to form edge-sharing DyO6 octahedra. There are four shorter (2.36 Å) and two longer (2.37 Å) Dy–O bond lengths. Cr is bonded in a square co-planar geometry to four equivalent O atoms. All Cr–O bond lengths are 2.14 Å. O is bonded to three equivalent Dy and two equivalent Cr atoms to form a mixture of distorted edge and corner-sharing ODy3Cr2 trigonal bipyramids.
DOI: 10.17188/1728815
title: Materials Data on Li2V3NiO8 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: 10.17188/1728816
title: Materials Data on BaWO4 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: 10.17188/1728817
title: Materials Data on Na2PdO6 by Materials Project

description: Na2PdO6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.71 Å. Pd is bonded to six O atoms to form PdO6 octahedra that share corners with four ONa2PdO tetrahedra. There are two shorter (1.89 Å) and four longer (2.11 Å) Pd–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to two equivalent Na, one Pd, and one O atom to form distorted ONa2PdO tetrahedra that share a cornercorner with one PdO6 octahedra, corners with five ONa2PdO tetrahedra, and edges with two equivalent ONa2PdO tetrahedra. The corner-sharing octahedral tilt angles are 66°. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Pd atom. In the third O site, O is bonded to two equivalent Na, one Pd, and one O atom to form distorted ONa2PdO tetrahedra that share a cornercorner with one PdO6 octahedra, corners with five ONa2PdO tetrahedra, and edges with two equivalent ONa2PdO tetrahedra. The corner-sharing octahedral tilt angles are 66°. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Pd atom.
DOI: 10.17188/1728819
title: Materials Data on LiCaAs by Materials Project

description: LiCaAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with eight equivalent CaAs5 square pyramids, corners with eight equivalent LiAs4 tetrahedra, edges with six equivalent CaAs5 square pyramids, and edges with two equivalent LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.63–2.77 Å. Ca2+ is bonded to five equivalent As3- atoms to form distorted CaAs5 square pyramids that share corners with eight equivalent CaAs5 square pyramids, corners with eight equivalent LiAs4 tetrahedra, edges with six equivalent CaAs5 square pyramids, and edges with six equivalent LiAs4 tetrahedra. There are a spread of Ca–As bond distances ranging from 3.01–3.11 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Li1+ and five equivalent Ca2+ atoms.
DOI: 10.17188/1728820
title: Materials Data on Y2Co14Cu3 by Materials Project

description: Y2Co14Cu3 crystallizes in the hexagonal P6_3/mmc 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 eighteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.94–3.17 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to fourteen Co and six equivalent Cu atoms. There are a spread of Y–Co bond distances ranging from 2.94–3.13 Å. All Y–Cu bond lengths are 3.15 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Y, ten Co, and three equivalent Cu atoms. There are a spread of Co–Co bond distances ranging from 2.27–2.68 Å. All Co–Cu bond lengths are 2.56 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Y, eight Co, and two equivalent Cu atoms. There are a spread of Co–Co bond distances ranging from 2.33–2.60 Å. Both Co–Cu bond lengths are 2.41 Å. In the third Co site, Co is bonded to three Y, seven Co, and two equivalent Cu atoms to form distorted CoY3Co7Cu2 cuboctahedra that share corners with five equivalent CuY2Co10 cuboctahedra, corners with ten equivalent CoY3Co7Cu2 cuboctahedra, edges with three equivalent CuY2Co10 cuboctahedra, edges with five equivalent CoY3Co7Cu2 cuboctahedra, faces with two equivalent CuY2Co10 cuboctahedra, and faces with eight equivalent CoY3Co7Cu2 cuboctahedra. Both Co–Co bond lengths are 2.34 Å. Both Co–Cu bond lengths are 2.44 Å. Cu is bonded to two equivalent Y and ten Co atoms to form CuY2Co10 cuboctahedra that share corners with four equivalent CuY2Co10 cuboctahedra, corners with ten equivalent CoY3Co7Cu2 cuboctahedra, edges with six equivalent CoY3Co7Cu2 cuboctahedra, faces with four equivalent CoY3Co7Cu2 cuboctahedra, and faces with six equivalent CuY2Co10 cuboctahedra.
DOI: 10.17188/1728822
title: Materials Data on Bi4Te3N2 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