cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1690970
title: Materials Data on V4FeCuO12 by Materials Project

description: V4FeCuO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–63°. There is two shorter (1.71 Å) and two longer (1.78 Å) V–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Fe3+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Fe3+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom.
DOI: 10.17188/1690971
title: Materials Data on Co3(OF2)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: 10.17188/1690972
title: Materials Data on Ti2NbPb by Materials Project

description: Ti2NbPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2NbPb ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Nb and one Pb atom. The Ti–Nb bond length is 2.20 Å. The Ti–Pb bond length is 2.73 Å. Nb is bonded in a linear geometry to two equivalent Ti atoms. Pb is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1690973
title: Materials Data on NpSe3 by Materials Project

description: NpSe3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np6+ is bonded to twelve Se2- atoms to form NpSe12 cuboctahedra that share corners with four equivalent NpSe12 cuboctahedra, edges with eight equivalent NpSe12 cuboctahedra, edges with sixteen equivalent SeNp4Se8 cuboctahedra, faces with four equivalent NpSe12 cuboctahedra, and faces with eight equivalent SeNp4Se8 cuboctahedra. There are four shorter (2.91 Å) and eight longer (3.21 Å) Np–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Np6+ and eight Se2- atoms to form distorted SeNp4Se8 cuboctahedra that share corners with twelve equivalent SeNp4Se8 cuboctahedra, edges with eight equivalent NpSe12 cuboctahedra, edges with eight equivalent SeNp4Se8 cuboctahedra, faces with four equivalent NpSe12 cuboctahedra, and faces with ten equivalent SeNp4Se8 cuboctahedra. There are four shorter (2.91 Å) and four longer (3.21 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded in a square co-planar geometry to four equivalent Np6+ and eight equivalent Se2- atoms.
DOI: 10.17188/1690974
title: Materials Data on Yb3AlC by Materials Project

description: Yb3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Yb–Al bond lengths are 3.56 Å. Both Yb–C bond lengths are 2.52 Å. Al is bonded to twelve equivalent Yb atoms to form AlYb12 cuboctahedra that share corners with twelve equivalent AlYb12 cuboctahedra, faces with six equivalent AlYb12 cuboctahedra, and faces with eight equivalent CYb6 octahedra. C is bonded to six equivalent Yb atoms to form CYb6 octahedra that share corners with six equivalent CYb6 octahedra and faces with eight equivalent AlYb12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1690975
title: Materials Data on Y2(CoNi)5 by Materials Project

description: Y2(CoNi)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are four shorter (2.83 Å) and two longer (2.87 Å) Y–Co bond lengths. There are eight shorter (3.15 Å) and four longer (3.16 Å) Y–Ni bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to ten Co and eight equivalent Ni atoms. There are a spread of Y–Co bond distances ranging from 2.81–3.16 Å. All Y–Ni bond lengths are 3.15 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Y, five Co, and four equivalent Ni atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.86 Å. All Co–Ni bond lengths are 2.45 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Y, two equivalent Co, and six Ni atoms. There are two shorter (2.43 Å) and four longer (2.44 Å) Co–Ni bond lengths. In the third Co site, Co is bonded to four equivalent Y, four equivalent Co, and four equivalent Ni atoms to form CoY4Co4Ni4 cuboctahedra that share corners with four equivalent CoY4Co4Ni4 cuboctahedra, corners with twelve NiY4Co5Ni3 cuboctahedra, edges with two equivalent CoY4Co4Ni4 cuboctahedra, edges with eight equivalent NiY4Co5Ni3 cuboctahedra, faces with two equivalent CoY4Co4Ni4 cuboctahedra, and faces with eight equivalent NiY4Co5Ni3 cuboctahedra. All Co–Ni bond lengths are 2.44 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Y, four equivalent Co, and four equivalent Ni atoms to form NiY4Co4Ni4 cuboctahedra that share corners with four equivalent CoY4Co4Ni4 cuboctahedra, corners with twelve NiY4Co5Ni3 cuboctahedra, edges with ten NiY4Co5Ni3 cuboctahedra, and faces with ten NiY4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four Y, five Co, and three Ni atoms to form NiY4Co5Ni3 cuboctahedra that share corners with two equivalent CoY4Co4Ni4 cuboctahedra, corners with fourteen NiY4Co4Ni4 cuboctahedra, edges with two equivalent CoY4Co4Ni4 cuboctahedra, edges with eight NiY4Co5Ni3 cuboctahedra, faces with two equivalent CoY4Co4Ni4 cuboctahedra, and faces with eight NiY4Co4Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.46 Å.
DOI: 10.17188/1690976
title: Materials Data on Ba2Br2F by Materials Project

description: Ba2Br2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ba2Br2F cluster. Ba is bonded in a linear geometry to one Br and one F atom. The Ba–Br bond length is 2.90 Å. The Ba–F bond length is 2.49 Å. Br is bonded in a single-bond geometry to one Ba atom. F is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1690977
title: Materials Data on Li3Mn4(BO3)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: 10.17188/1690978
title: Materials Data on Ce3Th by Materials Project

description: ThCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Ce atoms to form ThCe12 cuboctahedra that share corners with four equivalent ThCe12 cuboctahedra, corners with eight equivalent CeCe8Th4 cuboctahedra, edges with eight equivalent ThCe12 cuboctahedra, edges with sixteen equivalent CeCe8Th4 cuboctahedra, faces with four equivalent ThCe12 cuboctahedra, and faces with fourteen CeCe8Th4 cuboctahedra. There are eight shorter (3.39 Å) and four longer (3.42 Å) Th–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Th and eight Ce atoms to form CeCe8Th4 cuboctahedra that share corners with twelve equivalent CeCe8Th4 cuboctahedra, edges with eight equivalent ThCe12 cuboctahedra, edges with sixteen CeCe8Th4 cuboctahedra, faces with four equivalent ThCe12 cuboctahedra, and faces with fourteen CeCe8Th4 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.42 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Th and eight equivalent Ce atoms to form CeCe8Th4 cuboctahedra that share corners with four equivalent CeCe8Th4 cuboctahedra, corners with eight equivalent ThCe12 cuboctahedra, edges with twenty-four CeCe8Th4 cuboctahedra, faces with six equivalent ThCe12 cuboctahedra, and faces with twelve CeCe8Th4 cuboctahedra.
DOI: 10.17188/1690979
title: Materials Data on YbScO3 by Materials Project

description: YbScO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent ScO6 octahedra. All Yb–O bond lengths are 2.86 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent Yb3+ and two equivalent Sc3+ atoms.
DOI: 10.17188/1690980
title: Materials Data on Ca2AsH4F13 by Materials Project

description: Ca2AsH4F13 crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ca–F bond distances ranging from 2.34–2.68 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.76 Å) and two longer (1.78 Å) As–F bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.43 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.11 Å) and one longer (1.20 Å) H–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one H1+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one As5+ atom.
DOI: 10.17188/1690981
title: Materials Data on Pb3Cl4O2F by Materials Project

description: Pb3O2Cl4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to one O, six Cl, and one F atom. The Pb–O bond length is 2.54 Å. There are a spread of Pb–Cl bond distances ranging from 2.81–3.11 Å. The Pb–F bond length is 2.70 Å. In the second Pb site, Pb is bonded in a 4-coordinate geometry to three O, three Cl, and one F atom. There are a spread of Pb–O bond distances ranging from 2.30–2.68 Å. There are a spread of Pb–Cl bond distances ranging from 3.10–3.22 Å. The Pb–F bond length is 2.58 Å. In the third Pb site, Pb is bonded in a 5-coordinate geometry to one O, three Cl, and two equivalent F atoms. The Pb–O bond length is 2.39 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.16 Å. There are one shorter (2.52 Å) and one longer (2.55 Å) Pb–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Pb and one Cl atom. The O–Cl bond length is 2.46 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Pb atoms. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to four Pb atoms. In the second Cl site, Cl is bonded in a 1-coordinate geometry to four Pb and one O atom. In the third Cl site, Cl is bonded in a distorted water-like geometry to two Pb atoms. In the fourth Cl site, Cl is bonded in a 1-coordinate geometry to two equivalent Pb atoms. F is bonded to four Pb atoms to form edge-sharing FPb4 tetrahedra.
DOI: 10.17188/1690983
title: Materials Data on ScH4(SO5)2 by Materials Project

description: Sc(SO4)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight water molecules and one Sc(SO4)2 sheet oriented in the (0, 0, 1) direction. In the Sc(SO4)2 sheet, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.13 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–39°. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–38°. There is one shorter (1.47 Å) and three longer (1.49 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sc and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sc and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sc and one S atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Sc and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Sc and one S atom.
DOI: 10.17188/1690984
title: Materials Data on CuH2(Br2N)2 by Materials Project

description: CuH2N2(Br)4 crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of four ammonia molecules, two copper dihydride molecules, and eight hydrobromic acid molecules.
DOI: 10.17188/1690985
title: Materials Data on Li7Mn5O12 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: 10.17188/1690986
title: Materials Data on La5FeGe3 by Materials Project

description: La5FeGe3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to two equivalent Fe and five equivalent Ge atoms. Both La–Fe bond lengths are 2.87 Å. There are a spread of La–Ge bond distances ranging from 3.18–3.76 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All La–Ge bond lengths are 3.31 Å. Fe is bonded to six equivalent La atoms to form face-sharing FeLa6 octahedra. Ge is bonded in a 9-coordinate geometry to nine La atoms.
DOI: 10.17188/1690987
title: Materials Data on Li3PF6 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: 10.17188/1690988
title: Materials Data on YbNb(PbO3)2 by Materials Project

description: YbNb(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.23 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent YbO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.00 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent YbO6 octahedra, and faces with four equivalent NbO6 octahedra. All Pb–O bond lengths are 2.99 Å. O2- is bonded in a linear geometry to one Yb3+, one Nb5+, and four equivalent Pb2+ atoms.
DOI: 10.17188/1690989
title: Materials Data on ZrCd(CO2)8 by Materials Project

description: ZrCd(CO2)8 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.24 Å) Zr–O bond lengths. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.58 Å) Cd–O bond lengths. There are two inequivalent C+3.25+ sites. In the first C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.27 Å) C–O bond length. In the second C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C+3.25+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one C+3.25+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one C+3.25+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one C+3.25+ atom.
DOI: 10.17188/1690990
title: Materials Data on Li4MnCo3O8 by Materials Project

description: Li4MnCo3O8 is beta Polonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mn–O bond distances ranging from 1.92–2.19 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Co–O bond distances ranging from 1.93–2.13 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Co–O bond distances ranging from 1.93–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three Co+3.33+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three equivalent Li1+, one Mn2+, and two equivalent Co+3.33+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.33+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co+3.33+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1690991
title: Materials Data on AlGaSb2 by Materials Project

description: GaAlSb2 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with six equivalent GaSb4 tetrahedra and corners with six equivalent AlSb4 tetrahedra. All Ga–Sb bond lengths are 2.70 Å. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with six equivalent GaSb4 tetrahedra and corners with six equivalent AlSb4 tetrahedra. All Al–Sb bond lengths are 2.70 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to three equivalent Ga3+ and one Al3+ atom to form corner-sharing SbAlGa3 tetrahedra. In the second Sb3- site, Sb3- is bonded to one Ga3+ and three equivalent Al3+ atoms to form corner-sharing SbAl3Ga tetrahedra.
DOI: 10.17188/1690992
title: Materials Data on Ba2CoO4 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