cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748969
title: Materials Data on MgZn by Materials Project

description: MgZn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five Zn atoms to form distorted MgMg7Zn5 cuboctahedra that share corners with six equivalent ZnMg5Zn7 cuboctahedra, corners with twelve MgMg7Zn5 cuboctahedra, edges with five MgMg6Zn6 cuboctahedra, edges with seven ZnMg5Zn7 cuboctahedra, faces with seven ZnMg5Zn7 cuboctahedra, and faces with ten MgMg7Zn5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.10 Å. There are a spread of Mg–Zn bond distances ranging from 2.85–3.05 Å. In the second Mg site, Mg is bonded to six Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with six equivalent ZnMg5Zn7 cuboctahedra, corners with twelve MgMg7Zn5 cuboctahedra, edges with five ZnMg5Zn7 cuboctahedra, edges with nine MgMg7Zn5 cuboctahedra, faces with eight MgMg7Zn5 cuboctahedra, and faces with eight ZnMg5Zn7 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.74–2.99 Å. In the third Mg site, Mg is bonded to seven Mg and five Zn atoms to form distorted MgMg7Zn5 cuboctahedra that share corners with six equivalent MgMg7Zn5 cuboctahedra, corners with six equivalent ZnMg6Zn6 cuboctahedra, edges with seven ZnMg5Zn7 cuboctahedra, edges with eight MgMg7Zn5 cuboctahedra, faces with seven ZnMg5Zn7 cuboctahedra, and faces with ten MgMg7Zn5 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. There are one shorter (2.89 Å) and four longer (2.97 Å) Mg–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to five Mg and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.87–3.04 Å. In the second Zn site, Zn is bonded to five Mg and seven Zn atoms to form distorted ZnMg5Zn7 cuboctahedra that share corners with six equivalent ZnMg5Zn7 cuboctahedra, corners with twelve MgMg7Zn5 cuboctahedra, edges with six equivalent ZnMg6Zn6 cuboctahedra, edges with ten MgMg7Zn5 cuboctahedra, faces with five ZnMg5Zn7 cuboctahedra, and faces with ten MgMg7Zn5 cuboctahedra. There are two shorter (2.89 Å) and two longer (3.04 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to six Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with six equivalent MgMg7Zn5 cuboctahedra, corners with six equivalent ZnMg6Zn6 cuboctahedra, edges with six equivalent ZnMg5Zn7 cuboctahedra, edges with nine MgMg7Zn5 cuboctahedra, faces with five ZnMg5Zn7 cuboctahedra, and faces with twelve MgMg7Zn5 cuboctahedra. Both Zn–Zn bond lengths are 3.04 Å.
DOI: 10.17188/1748970
title: Materials Data on Ba2ZnTe3 by Materials Project

description: Ba2ZnTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Te2- atoms to form distorted BaTe7 pentagonal bipyramids that share corners with three equivalent BaTe7 pentagonal bipyramids, corners with four equivalent ZnTe4 tetrahedra, edges with eleven BaTe7 pentagonal bipyramids, and edges with three equivalent ZnTe4 tetrahedra. There are a spread of Ba–Te bond distances ranging from 3.46–3.74 Å. In the second Ba2+ site, Ba2+ is bonded to seven Te2- atoms to form distorted BaTe7 pentagonal bipyramids that share corners with seven BaTe7 pentagonal bipyramids, edges with seven BaTe7 pentagonal bipyramids, edges with four equivalent ZnTe4 tetrahedra, and faces with two equivalent BaTe7 pentagonal bipyramids. There are a spread of Ba–Te bond distances ranging from 3.53–3.67 Å. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with four equivalent BaTe7 pentagonal bipyramids, corners with two equivalent ZnTe4 tetrahedra, and edges with seven BaTe7 pentagonal bipyramids. There are a spread of Zn–Te bond distances ranging from 2.68–2.80 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Zn2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to five Ba2+ and one Zn2+ atom. In the third Te2- site, Te2- is bonded to five Ba2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing TeBa5Zn octahedra. The corner-sharing octahedral tilt angles are 24°.
DOI: 10.17188/1748971
title: Materials Data on Li3MnFe2(BO3)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: 10.17188/1748972
title: Materials Data on SrCaFe(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: 10.17188/1748973
title: Materials Data on Na3U6CrF30 by Materials Project

description: Na3U6CrF30 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted pentagonal pyramidal geometry to six F1- atoms. There are three shorter (2.28 Å) and three longer (2.35 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share faces with two equivalent CrF6 octahedra. There are six shorter (2.63 Å) and six longer (2.67 Å) Na–F bond lengths. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.26–2.43 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share faces with two equivalent NaF12 cuboctahedra. All Cr–F bond lengths are 1.95 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent U4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one U4+, and one Cr3+ atom.
DOI: 10.17188/1748974
title: Materials Data on LiFeSiO4 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: 10.17188/1748975
title: Materials Data on Na14Co2O9 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: 10.17188/1748976
title: Materials Data on Pr3(GeRu)2 by Materials Project

description: Pr3(RuGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 1-coordinate geometry to four equivalent Ru and five Ge atoms. There are a spread of Pr–Ru bond distances ranging from 2.92–3.19 Å. There are a spread of Pr–Ge bond distances ranging from 3.15–3.58 Å. In the second Pr site, Pr is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. There are two shorter (3.14 Å) and two longer (3.25 Å) Pr–Ru bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.09–3.44 Å. Ru is bonded in a 9-coordinate geometry to six Pr and three Ge atoms. There are two shorter (2.59 Å) and one longer (2.62 Å) Ru–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ru atoms. In the second Ge site, Ge is bonded to eight Pr and four equivalent Ru atoms to form a mixture of distorted corner, edge, and face-sharing GePr8Ru4 cuboctahedra.
DOI: 10.17188/1748977
title: Materials Data on LiLa2VO6 by Materials Project

description: La2LiVO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.99 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent VO6 octahedra. All La–O bond lengths are 2.73 Å. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.88 Å. O2- is bonded in a distorted linear geometry to one Li1+, four equivalent La3+, and one V5+ atom.
DOI: 10.17188/1748978
title: Materials Data on LiVCr(P2O7)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: 10.17188/1748980
title: Materials Data on EuCu(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: 10.17188/1748981
title: Materials Data on Cs2NdAgF6 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: 10.17188/1748983
title: Materials Data on Ba2Eu3Si7 by Materials Project

description: Ba2Eu3Si7 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Si+1.71- atoms. There are three shorter (3.51 Å) and six longer (3.52 Å) Ba–Si bond lengths. Eu+2.67+ is bonded in a 9-coordinate geometry to nine Si+1.71- atoms. There are a spread of Eu–Si bond distances ranging from 3.13–3.26 Å. There are three inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six equivalent Eu+2.67+ and three equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.40 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to two equivalent Ba2+, four equivalent Eu+2.67+, and three Si+1.71- atoms. Both Si–Si bond lengths are 2.45 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to four equivalent Ba2+, three equivalent Eu+2.67+, and two equivalent Si+1.71- atoms.
DOI: 10.17188/1748984
title: Materials Data on Rb2CeI5 by Materials Project

description: Rb2CeI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.73–4.01 Å. Ce3+ is bonded to seven I1- atoms to form distorted edge-sharing CeI7 pentagonal bipyramids. There are a spread of Ce–I bond distances ranging from 3.20–3.30 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Ce3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Ce3+ atoms. In the third I1- site, I1- is bonded to four equivalent Rb1+ and one Ce3+ atom to form a mixture of distorted corner, edge, and face-sharing IRb4Ce trigonal bipyramids. In the fourth I1- site, I1- is bonded to four equivalent Rb1+ and one Ce3+ atom to form a mixture of distorted corner, edge, and face-sharing IRb4Ce trigonal bipyramids.
DOI: 10.17188/1748985
title: Materials Data on LiV(WO4)2 by Materials Project

description: LiV(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Li–O bond distances ranging from 2.16–2.22 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are two shorter (2.04 Å) and four longer (2.05 Å) V–O bond lengths. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of W–O bond distances ranging from 1.84–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V3+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent W6+ atoms.
DOI: 10.17188/1748987
title: Materials Data on CuSn3F6 by Materials Project

description: Cu(SnF2)3 is Cyanogen Chloride-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one cuprum molecule and three tin difluoride molecules.
DOI: 10.17188/1748988
title: Materials Data on ZnSi2SnO6 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: 10.17188/1748989
title: Materials Data on Nd2CuSb3 by Materials Project

description: (NdSb)2CuSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one copper molecule, and two NdSb clusters. In each NdSb cluster, Nd3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Nd–Sb bond length is 2.70 Å. Sb+2.33- is bonded in a single-bond geometry to one Nd3+ atom.
DOI: 10.17188/1748990
title: Materials Data on Li8EuSn7 by Materials Project

description: Li8EuSn7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to two equivalent Li, one Eu, and five Sn atoms. Both Li–Li bond lengths are 2.96 Å. The Li–Eu bond length is 3.21 Å. There are one shorter (2.78 Å) and four longer (2.97 Å) Li–Sn bond lengths. In the second Li site, Li is bonded to eight Li and four equivalent Sn atoms to form LiLi8Sn4 cuboctahedra that share corners with two equivalent LiLi8Sn4 cuboctahedra, edges with four equivalent SnLi8Eu2Sn2 cuboctahedra, faces with two equivalent LiLi8Sn4 cuboctahedra, and faces with four equivalent SnLi8Eu2Sn2 cuboctahedra. There are two shorter (2.93 Å) and four longer (2.98 Å) Li–Li bond lengths. All Li–Sn bond lengths are 3.22 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li, one Eu, and six Sn atoms. Both Li–Li bond lengths are 3.20 Å. The Li–Eu bond length is 3.27 Å. There are a spread of Li–Sn bond distances ranging from 2.86–3.30 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to one Li, one Eu, and five Sn atoms. The Li–Eu bond length is 3.23 Å. There are a spread of Li–Sn bond distances ranging from 2.79–3.04 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and five Sn atoms. There are a spread of Li–Sn bond distances ranging from 2.88–3.31 Å. Eu is bonded in a 7-coordinate geometry to five Li and ten Sn atoms. There are four shorter (3.39 Å) and six longer (3.44 Å) Eu–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Li, two equivalent Eu, and two Sn atoms to form distorted SnLi8Eu2Sn2 cuboctahedra that share corners with two equivalent SnLi8Eu2Sn2 cuboctahedra, edges with two equivalent LiLi8Sn4 cuboctahedra, edges with two equivalent SnLi8Eu2Sn2 cuboctahedra, faces with two equivalent LiLi8Sn4 cuboctahedra, and faces with four equivalent SnLi8Eu2Sn2 cuboctahedra. There are one shorter (2.96 Å) and one longer (2.99 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Li and two equivalent Eu atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Li and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.07 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four Li and four Sn atoms. Both Sn–Sn bond lengths are 3.44 Å. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to five Li, two equivalent Eu, and two Sn atoms.
DOI: 10.17188/1748991
title: Materials Data on U6Fe16Si7 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: 10.17188/1748992
title: Materials Data on LiCo8O9 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: 10.17188/1748993
title: Materials Data on Ba2SrN2 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: 10.17188/1748996
title: Materials Data on Pr2NiGe3 by Materials Project

description: Pr2NiGe3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded to three equivalent Ni and nine Ge atoms to form a mixture of edge and face-sharing PrNi3Ge9 cuboctahedra. All Pr–Ni bond lengths are 3.12 Å. There are three shorter (3.12 Å) and six longer (3.34 Å) Pr–Ge bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ge atoms. All Ni–Ge bond lengths are 2.46 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.46 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ge atoms.
DOI: 10.17188/1748997
title: Materials Data on SrLiLa3MnO8 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: 10.17188/1748998
title: Materials Data on NaCr12Si8BrO28 by Materials Project

description: NaCr12Si8O28Br crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.46 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- and one Br1- atom. There are two shorter (2.06 Å) and two longer (2.07 Å) Cr–O bond lengths. The Cr–Br bond length is 3.48 Å. In the second Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Cr–O bond lengths. In the third Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- and one Br1- atom. All Cr–O bond lengths are 2.05 Å. The Cr–Br bond length is 3.41 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one Si4+ atom. Br1- is bonded in a 8-coordinate geometry to eight Cr2+ atoms.
DOI: 10.17188/1748999
title: Materials Data on LiFePO4 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: 10.17188/1749000
title: Materials Data on Tl3Au by Materials Project

description: AuTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Au is bonded to twelve equivalent Tl atoms to form a mixture of face and corner-sharing AuTl12 cuboctahedra. All Au–Tl bond lengths are 3.39 Å. Tl is bonded in a distorted square co-planar geometry to four equivalent Au atoms.
DOI: 10.17188/1749001
title: Materials Data on CuMo2O7 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