cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1664068
title: Materials Data on Ca5Sc2(CoO6)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: 10.17188/1664069
title: Materials Data on Na5Fe2P2(CO7)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: 10.17188/1664071
title: Materials Data on Tb2Ni12P7 by Materials Project

description: Tb2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six equivalent P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. All Tb–P bond lengths are 2.89 Å. In the second Tb3+ site, Tb3+ is bonded to six equivalent P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. All Tb–P bond lengths are 2.87 Å. There are four inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three TbP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.33 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four TbP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one TbP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.32 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three TbP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.35 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four TbP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one TbP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.55 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Ni+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Ni+1.25+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.25+ atoms.
DOI: 10.17188/1664072
title: Materials Data on HoB2Os by Materials Project

description: HoOsB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Ho–B bond distances ranging from 2.60–2.93 Å. Os3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Os–B bond distances ranging from 2.25–2.28 Å. B3- is bonded in a 9-coordinate geometry to four equivalent Ho3+, three equivalent Os3+, and two equivalent B3- atoms. There is one shorter (1.78 Å) and one longer (1.91 Å) B–B bond length.
DOI: 10.17188/1664073
title: Materials Data on ZnAgN 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: 10.17188/1664074
title: Materials Data on V3F by Materials Project

description: (V)2V1F crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two V sheets oriented in the (0, 0, 1) direction and two V1F sheets oriented in the (0, 0, 1) direction. In each V sheet, V is bonded in a distorted square co-planar geometry to four equivalent V atoms. All V–V bond lengths are 2.60 Å. In each V1F sheet, V is bonded in a square co-planar geometry to four equivalent F atoms. All V–F bond lengths are 2.60 Å. F is bonded in a square co-planar geometry to four equivalent V atoms.
DOI: 10.17188/1664076
title: Materials Data on LiCoPO4 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: 10.17188/1664077
title: Materials Data on Lu4MgGe4 by Materials Project

description: MgLu4Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded to five Ge atoms to form distorted corner-sharing MgGe5 square pyramids. There are a spread of Mg–Ge bond distances ranging from 2.72–3.09 Å. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.79–3.01 Å. In the second Lu site, Lu is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.92–3.20 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Lu, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Mg, six Lu, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Lu, and one Ge atom. The Ge–Ge bond length is 2.75 Å.
DOI: 10.17188/1664079
title: Materials Data on Y2Fe17H3 by Materials Project

description: Y2Fe17H3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent H atoms. There are two shorter (2.93 Å) and six longer (3.21 Å) Y–Fe bond lengths. All Y–H bond lengths are 2.50 Å. In the second Y site, Y is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent H atoms. There are two shorter (2.93 Å) and six longer (3.21 Å) Y–Fe bond lengths. All Y–H bond lengths are 2.50 Å. In the third Y site, Y is bonded in a trigonal planar geometry to three equivalent H atoms. All Y–H bond lengths are 2.44 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with four equivalent FeY2Fe10 cuboctahedra, corners with two equivalent HY2Fe4 octahedra, faces with six equivalent FeY2Fe10 cuboctahedra, and faces with four equivalent HY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–H bond length is 1.81 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are one shorter (2.38 Å) and three longer (2.66 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–H bond length is 1.93 Å. H is bonded to two Y and four Fe atoms to form HY2Fe4 octahedra that share corners with two equivalent FeY2Fe10 cuboctahedra, corners with four equivalent HY2Fe4 octahedra, and faces with four equivalent FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1664080
title: Materials Data on Zr3Si6N11 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: 10.17188/1664081
title: Materials Data on HgN2Cl4O by Materials Project

description: HgNCl2NClClO crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of four chloramine molecules, two ClO clusters, and two HgNCl2 clusters. In each ClO cluster, O2- is bonded in a water-like geometry to two equivalent Cl1- atoms. Both O–Cl bond lengths are 1.81 Å. Cl1- is bonded in an L-shaped geometry to two equivalent O2- atoms. In each HgNCl2 cluster, Hg2+ is bonded in a distorted bent 150 degrees geometry to two equivalent Cl1- atoms. Both Hg–Cl bond lengths are 3.59 Å. N2+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.70 Å. Cl1- is bonded in a single-bond geometry to one Hg2+ and one N2+ atom.
DOI: 10.17188/1664082
title: Materials Data on Na4Zr2Ge5HO16 by Materials Project

description: Na4Zr2Ge5HO16 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.56 Å. There are a spread of Na–O bond distances ranging from 2.29–2.57 Å. Zr+3.50+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.15 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. H1+ is bonded in an L-shaped geometry to two equivalent Na1+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Zr+3.50+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zr+3.50+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zr+3.50+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr+3.50+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.50+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zr+3.50+, and one Ge4+ atom.
DOI: 10.17188/1664083
title: Materials Data on RbSb3S5O by Materials Project

description: RbSb3S5O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to five S2- and two equivalent O2- atoms. There are a spread of Rb–S bond distances ranging from 3.32–3.76 Å. There are one shorter (2.86 Å) and one longer (3.24 Å) Rb–O bond lengths. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.77 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.43–3.19 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.88 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Sb+3.67+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Sb+3.67+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Sb+3.67+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Rb1+, two Sb+3.67+, and one O2- atom. The S–O bond length is 1.54 Å. In the fifth S2- site, S2- is bonded to two equivalent Rb1+ and two Sb+3.67+ atoms to form distorted corner-sharing SRb2Sb2 trigonal pyramids. O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one S2- atom.
DOI: 10.17188/1664084
title: Materials Data on KYBeF6 by Materials Project

description: KBeYF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.78–3.29 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.55 Å) and three longer (1.57 Å) Be–F bond length. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.26–2.43 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Be2+, and one Y3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+, one Be2+, and one Y3+ atom. In the third F1- site, F1- is bonded to two equivalent K1+ and two equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing FK2Y2 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+, one Be2+, and one Y3+ atom.
DOI: 10.17188/1664085
title: Materials Data on SrCa7Mn8O24 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: 10.17188/1664087
title: Materials Data on UCrO9 by Materials Project

description: UCrO9UCrO7O2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two oxygen molecules; one UCrO7 ribbon oriented in the (0, 1, 0) direction; and one UCrO9 ribbon oriented in the (0, 1, 0) direction. In the UCrO7 ribbon, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.83–2.51 Å. Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.71 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Cr atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom. In the seventh O site, O is bonded in a single-bond geometry to one Cr atom. In the UCrO9 ribbon, U is bonded to six O atoms to form distorted UO6 octahedra that share corners with three equivalent CrO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.61 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of Cr–O bond distances ranging from 1.60–1.70 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one U and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom. In the ninth O site, O is bonded in a single-bond geometry to one Cr atom.
DOI: 10.17188/1664088
title: Materials Data on Ba2InS4 by Materials Project

description: Ba2InS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.75- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.47 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.75- atoms. There are a spread of Ba–S bond distances ranging from 3.14–3.49 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.75- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.55 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S+1.75- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.47 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S+1.75- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.42–2.57 Å. In the second In3+ site, In3+ is bonded to four S+1.75- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.44–2.53 Å. There are eight inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a 6-coordinate geometry to five Ba2+ and one S+1.75- atom. The S–S bond length is 2.12 Å. In the second S+1.75- site, S+1.75- is bonded in a 6-coordinate geometry to five Ba2+ and one S+1.75- atom. In the third S+1.75- site, S+1.75- is bonded in a 5-coordinate geometry to four Ba2+ and one In3+ atom. In the fourth S+1.75- site, S+1.75- is bonded to five Ba2+ and one In3+ atom to form distorted SBa5In octahedra that share corners with two equivalent SBa5In octahedra, a cornercorner with one SBa3In2 square pyramid, a cornercorner with one SBa4In trigonal bipyramid, edges with two equivalent SBa5In octahedra, and edges with two equivalent SBa3In2 square pyramids. The corner-sharing octahedral tilt angles are 16°. In the fifth S+1.75- site, S+1.75- is bonded to three Ba2+ and two In3+ atoms to form distorted SBa3In2 square pyramids that share a cornercorner with one SBa5In octahedra, corners with two equivalent SBa4In trigonal bipyramids, edges with two equivalent SBa5In octahedra, and an edgeedge with one SBa4In trigonal bipyramid. The corner-sharing octahedral tilt angles are 90°. In the sixth S+1.75- site, S+1.75- is bonded to four Ba2+ and one In3+ atom to form distorted SBa4In trigonal bipyramids that share a cornercorner with one SBa5In octahedra, corners with two equivalent SBa3In2 square pyramids, corners with two equivalent SBa4In trigonal bipyramids, an edgeedge with one SBa3In2 square pyramid, and edges with two equivalent SBa4In trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. In the seventh S+1.75- site, S+1.75- is bonded in a 5-coordinate geometry to four Ba2+ and one In3+ atom. In the eighth S+1.75- site, S+1.75- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two In3+ atoms.
DOI: 10.17188/1664089
title: Materials Data on Yb2Ge3 by Materials Project

description: Yb2Ge3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Yb is bonded in a 9-coordinate geometry to nine Ge atoms. There are three shorter (3.08 Å) and six longer (3.24 Å) Yb–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.50 Å. In the second Ge site, Ge is bonded to six equivalent Yb atoms to form distorted edge-sharing GeYb6 pentagonal pyramids. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Ge atoms.
DOI: 10.17188/1664090
title: Materials Data on NaNiPO4 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: 10.17188/1664091
title: Materials Data on Ba3La by Materials Project

description: Ba3La is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent La atoms to form BaBa8La4 cuboctahedra that share corners with twelve equivalent BaBa8La4 cuboctahedra, edges with eight equivalent LaBa12 cuboctahedra, edges with sixteen equivalent BaBa8La4 cuboctahedra, faces with four equivalent LaBa12 cuboctahedra, and faces with fourteen equivalent BaBa8La4 cuboctahedra. All Ba–Ba bond lengths are 4.26 Å. All Ba–La bond lengths are 4.26 Å. La is bonded to twelve equivalent Ba atoms to form LaBa12 cuboctahedra that share corners with twelve equivalent LaBa12 cuboctahedra, edges with twenty-four equivalent BaBa8La4 cuboctahedra, faces with six equivalent LaBa12 cuboctahedra, and faces with twelve equivalent BaBa8La4 cuboctahedra.
DOI: 10.17188/1664092
title: Materials Data on LiCoGeO4 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