cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662875
title: Materials Data on Nd7In6Ni5Ge3 by Materials Project

description: Nd7Ni5In6Ge3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to three Ni, six In, and two equivalent Ge atoms. There are two shorter (2.98 Å) and one longer (3.10 Å) Nd–Ni bond lengths. There are a spread of Nd–In bond distances ranging from 3.36–3.47 Å. Both Nd–Ge bond lengths are 3.10 Å. In the second Nd site, Nd is bonded in a 11-coordinate geometry to three Ni, six In, and two equivalent Ge atoms. There are two shorter (3.03 Å) and one longer (3.15 Å) Nd–Ni bond lengths. There are a spread of Nd–In bond distances ranging from 3.34–3.48 Å. Both Nd–Ge bond lengths are 3.08 Å. In the third Nd site, Nd is bonded to six equivalent Ni and six equivalent Ge atoms to form face-sharing NdNi6Ge6 cuboctahedra. All Nd–Ni bond lengths are 3.25 Å. All Nd–Ge bond lengths are 3.14 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent In atoms. All Ni–In bond lengths are 2.78 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent In atoms. All Ni–In bond lengths are 2.78 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Nd, one In, and two equivalent Ge atoms. The Ni–In bond length is 2.73 Å. Both Ni–Ge bond lengths are 2.42 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Nd and three Ni atoms. In the second In site, In is bonded in a 9-coordinate geometry to six Nd, two equivalent Ni, and one Ge atom. The In–Ge bond length is 2.93 Å. Ge is bonded in a 9-coordinate geometry to six Nd, two equivalent Ni, and one In atom.
DOI: 10.17188/1662876
title: Materials Data on NbNi5(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: 10.17188/1662877
title: Materials Data on KCuIO6 by Materials Project

description: KCuO6I crystallizes in the trigonal P312 space group. The structure is three-dimensional. K is bonded to six equivalent O atoms to form distorted KO6 octahedra that share corners with six equivalent CuO6 octahedra and corners with six equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. All K–O bond lengths are 2.81 Å. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share corners with six equivalent KO6 octahedra and edges with three equivalent IO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Cu–O bond lengths are 1.98 Å. O is bonded in a distorted trigonal planar geometry to one K, one Cu, and one I atom. The O–I bond length is 1.91 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent KO6 octahedra and edges with three equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°.
DOI: 10.17188/1662878
title: Materials Data on Ba2V2O5 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: 10.17188/1662879
title: Materials Data on Dy2Si5Rh3 by Materials Project

description: Dy2Rh3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to seven Rh and ten Si atoms. There are a spread of Dy–Rh bond distances ranging from 3.08–3.50 Å. There are a spread of Dy–Si bond distances ranging from 3.00–3.32 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Dy and six Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.65 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Dy and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.48 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Dy, three Rh, and two Si atoms. Both Si–Si bond lengths are 2.52 Å. In the second Si site, Si is bonded in a 3-coordinate geometry to four equivalent Dy, three Rh, and two equivalent Si atoms. In the third Si site, Si is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent Rh atoms. In the fourth Si site, Si is bonded in a 2-coordinate geometry to four equivalent Dy, three Rh, and two equivalent Si atoms.
DOI: 10.17188/1662881
title: Materials Data on Ti3Zn by Materials Project

description: Ti3Zn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent Zn atoms to form TiTi8Zn4 cuboctahedra that share corners with twelve equivalent TiTi8Zn4 cuboctahedra, edges with eight equivalent ZnTi12 cuboctahedra, edges with sixteen TiTi8Zn4 cuboctahedra, faces with four equivalent ZnTi12 cuboctahedra, and faces with fourteen TiTi8Zn4 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.87 Å) Ti–Ti bond lengths. All Ti–Zn bond lengths are 2.87 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Zn atoms to form TiTi8Zn4 cuboctahedra that share corners with four equivalent TiTi8Zn4 cuboctahedra, corners with eight equivalent ZnTi12 cuboctahedra, edges with twenty-four TiTi8Zn4 cuboctahedra, faces with six equivalent ZnTi12 cuboctahedra, and faces with twelve TiTi8Zn4 cuboctahedra. All Ti–Zn bond lengths are 2.80 Å. Zn is bonded to twelve Ti atoms to form ZnTi12 cuboctahedra that share corners with four equivalent ZnTi12 cuboctahedra, corners with eight equivalent TiTi8Zn4 cuboctahedra, edges with eight equivalent ZnTi12 cuboctahedra, edges with sixteen equivalent TiTi8Zn4 cuboctahedra, faces with four equivalent ZnTi12 cuboctahedra, and faces with fourteen TiTi8Zn4 cuboctahedra.
DOI: 10.17188/1662882
title: Materials Data on Ni2Te3O8 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: 10.17188/1662884
title: Materials Data on UH13C3N6ClO10 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: 10.17188/1662885
title: Materials Data on BaClO3 by Materials Project

description: BaO3Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to six O and one Cl atom. There are a spread of Ba–O bond distances ranging from 2.64–3.05 Å. The Ba–Cl bond length is 3.38 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to four O and four Cl atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.86 Å. There are a spread of Ba–Cl bond distances ranging from 3.19–3.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.38 Å. In the third O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.42 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.67 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to one Ba and one O atom. In the second Cl site, Cl is bonded to four Ba atoms to form distorted corner-sharing ClBa4 trigonal pyramids.
DOI: 10.17188/1662886
title: Materials Data on VCl5 by Materials Project

description: (VCl4)2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two vanadium(iv) chloride molecules.
DOI: 10.17188/1662887
title: Materials Data on KSn4S3ClO12 by Materials Project

description: KSn4S3O12Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.04 Å. There are two inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.33 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded in a 4-coordinate geometry to two O2- and two equivalent Cl1- atoms. There are one shorter (2.45 Å) and one longer (2.49 Å) Sn–O bond lengths. There are one shorter (2.97 Å) and one longer (2.98 Å) Sn–Cl bond lengths. S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sn+3.50+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn+3.50+, and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn+3.50+ and one S+3.33+ atom. Cl1- is bonded in a 12-coordinate geometry to six equivalent Sn+3.50+ atoms.
DOI: 10.17188/1662888
title: Materials Data on Mn5As4(H11O13)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: 10.17188/1662892
title: Materials Data on V6O7F5 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: 10.17188/1662893
title: Materials Data on Li2Fe4O7 by Materials Project

description: Li2Fe4O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.70 Å) and four longer (2.71 Å) Li–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 trigonal pyramids that share corners with six equivalent FeO6 octahedra and a cornercorner with one FeO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 64°. There is one shorter (1.82 Å) and three longer (1.93 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 trigonal pyramids and edges with three equivalent FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Fe3+ atoms.
DOI: 10.17188/1662894
title: Materials Data on Th(PO3)4 by Materials Project

description: Th(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.50 Å. In the second P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom.
DOI: 10.17188/1662895
title: Materials Data on U2NCl2 by Materials Project

description: U2NCl2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one U2NCl2 cluster. U is bonded in a linear geometry to one N and one Cl atom. The U–N bond length is 1.99 Å. The U–Cl bond length is 2.47 Å. N is bonded in a linear geometry to two equivalent U atoms. Cl is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1662896
title: Materials Data on NiSn(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: 10.17188/1662897
title: Materials Data on Co3SnO8 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: 10.17188/1662898
title: Materials Data on AlCoNF6 by Materials Project

description: (CoAlF6)2N2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of four ammonia molecules and one CoAlF6 framework. In the CoAlF6 framework, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There is four shorter (1.92 Å) and two longer (1.94 Å) Co–F bond length. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. All Al–F bond lengths are 1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Co2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Co2+ and one Al3+ atom.
DOI: 10.17188/1662899
title: Materials Data on Al2ZnS4 by Materials Project

description: ZnAl2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with four equivalent ZnS6 octahedra, corners with four equivalent AlS6 octahedra, corners with four equivalent AlS4 tetrahedra, edges with two equivalent AlS6 octahedra, and an edgeedge with one AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Zn–S bond distances ranging from 2.54–2.65 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent AlS6 octahedra, corners with four equivalent ZnS6 octahedra, an edgeedge with one ZnS6 octahedra, and edges with two equivalent AlS6 octahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are three shorter (2.25 Å) and one longer (2.27 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four equivalent ZnS6 octahedra, corners with two equivalent AlS4 tetrahedra, edges with two equivalent ZnS6 octahedra, edges with two equivalent AlS6 octahedra, and edges with two equivalent AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Al–S bond distances ranging from 2.44–2.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Zn2+ and three Al3+ atoms to form distorted corner-sharing SAl3Zn tetrahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three Al3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Zn2+ and two Al3+ atoms.
DOI: 10.17188/1662900
title: Materials Data on Dy6Ge3Se14 by Materials Project

description: Dy6Ge3Se14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.91–3.32 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.89–3.30 Å. There are three inequivalent Ge+3.33+ sites. In the first Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.36 Å) and three longer (2.41 Å) Ge–Se bond lengths. In the second Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.37 Å) and three longer (2.40 Å) Ge–Se bond lengths. In the third Ge+3.33+ site, Ge+3.33+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.77 Å) and three longer (2.83 Å) Ge–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Dy3+ and one Ge+3.33+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Dy3+ and one Ge+3.33+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge+3.33+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge+3.33+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Dy3+ and one Ge+3.33+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Dy3+ and one Ge+3.33+ atom.
DOI: 10.17188/1662901
title: Materials Data on LiY2In by Materials Project

description: LiY2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiY2In ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Y atoms. Both Li–Y bond lengths are 3.42 Å. Y is bonded in a linear geometry to one Li and one In atom. The Y–In bond length is 3.02 Å. In is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1662904
title: Materials Data on K2RbMnF6 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: 10.17188/1662906
title: Materials Data on Mg2SnHg by Materials Project

description: Mg2HgSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2HgSn ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Hg and one Sn atom. The Mg–Hg bond length is 2.78 Å. The Mg–Sn bond length is 2.76 Å. Hg is bonded in a linear geometry to two equivalent Mg atoms. Sn is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1662907
title: Materials Data on GeN2F5 by Materials Project

description: N2(GeNF5)2 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of two ammonia molecules and two GeNF5 sheets oriented in the (0, 0, 1) direction. In each GeNF5 sheet, Ge3+ is bonded in a distorted trigonal bipyramidal geometry to five F1- atoms. There is one shorter (1.74 Å) and four longer (1.80 Å) Ge–F bond length. N1+ is bonded in a rectangular see-saw-like geometry to four equivalent F1- atoms. All N–F bond lengths are 2.21 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ge3+ and one N1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ge3+ atom.
DOI: 10.17188/1662909
title: Materials Data on GaAsH5CNO5 by Materials Project

description: GaCAsNH5O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.06 Å. C2+ is bonded in a trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. As3+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. N3- is bonded in a tetrahedral geometry to one C2+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.07 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.75 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one As3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Ga3+ atoms.
DOI: 10.17188/1662911
title: Materials Data on V2CoO4 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