cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672162
title: Materials Data on CrBN2 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: 10.17188/1672163
title: Materials Data on LiNi(PO3)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: 10.17188/1672164
title: Materials Data on TbGa6 by Materials Project

description: TbGa6 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of two Ga clusters and two TbGa2 clusters. In each Ga cluster, Ga is bonded in an L-shaped geometry to two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.58 Å. In each TbGa2 cluster, Tb is bonded in a linear geometry to two equivalent Ga atoms. Both Tb–Ga bond lengths are 2.86 Å. Ga is bonded in a single-bond geometry to one Tb atom.
DOI: 10.17188/1672165
title: Materials Data on Ca2GePt2 by Materials Project

description: Ca2Pt2Ge crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent Ge atoms. There are a spread of Ca–Pt bond distances ranging from 3.06–3.14 Å. There are a spread of Ca–Ge bond distances ranging from 3.31–3.54 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Ca, two equivalent Pt, and two equivalent Ge atoms. There are one shorter (2.72 Å) and one longer (2.91 Å) Pt–Pt bond lengths. There are one shorter (2.57 Å) and one longer (2.58 Å) Pt–Ge bond lengths. Ge is bonded in a 12-coordinate geometry to eight equivalent Ca and four equivalent Pt atoms.
DOI: 10.17188/1672166
title: Materials Data on TlFeO2 by Materials Project

description: FeTlO2 is Cuprite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. All Fe–O bond lengths are 1.87 Å. Tl1+ is bonded in a 12-coordinate geometry to four equivalent Tl1+ and twelve O2- atoms. There are one shorter (3.65 Å) and three longer (3.76 Å) Tl–Tl bond lengths. There are a spread of Tl–O bond distances ranging from 3.55–3.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Fe3+ and six equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Fe3+ and six equivalent Tl1+ atoms.
DOI: 10.17188/1672167
title: Materials Data on CsNaSiO3 by Materials Project

description: CsNaSiO3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Cs–O bond lengths are 3.14 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Cs–O bond lengths are 3.14 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.33 Å. In the fourth Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (3.39 Å) and three longer (3.47 Å) Cs–O bond lengths. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.78 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 is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, two equivalent Na1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, two equivalent Na1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, two equivalent Na1+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, two equivalent Na1+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+ and two Si4+ atoms.
DOI: 10.17188/1672169
title: Materials Data on AlGaN2 by Materials Project

description: GaAlN2 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with six equivalent GaN4 tetrahedra and corners with six equivalent AlN4 tetrahedra. There is three shorter (1.95 Å) and one longer (1.98 Å) Ga–N bond length. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with six equivalent GaN4 tetrahedra and corners with six equivalent AlN4 tetrahedra. There is one shorter (1.91 Å) and three longer (1.92 Å) Al–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ga3+ and three equivalent Al3+ atoms to form corner-sharing NAl3Ga tetrahedra. In the second N3- site, N3- is bonded to three equivalent Ga3+ and one Al3+ atom to form corner-sharing NAlGa3 tetrahedra.
DOI: 10.17188/1672170
title: Materials Data on Ce3YRh4 by Materials Project

description: Ce3YRh4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to seven Rh atoms. There are a spread of Ce–Rh bond distances ranging from 2.86–3.16 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to seven Rh atoms. There are a spread of Ce–Rh bond distances ranging from 2.88–3.25 Å. In the third Ce site, Ce is bonded in a 7-coordinate geometry to seven Rh atoms. There are a spread of Ce–Rh bond distances ranging from 2.85–3.10 Å. Y is bonded in a 5-coordinate geometry to seven Rh atoms. There are a spread of Y–Rh bond distances ranging from 2.88–3.21 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to six Ce, one Y, and two equivalent Rh atoms. Both Rh–Rh bond lengths are 2.95 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five Ce and two equivalent Y atoms. In the third Rh site, Rh is bonded in a 7-coordinate geometry to three Ce and four equivalent Y atoms. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to seven Ce and two equivalent Rh atoms.
DOI: 10.17188/1672171
title: Materials Data on Ba2Lu2CuPtO8 by Materials Project

description: Ba2Lu2PtCuO8 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 in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.24 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share a cornercorner with one LuO7 pentagonal bipyramid, corners with two equivalent CuO5 square pyramids, edges with five LuO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one PtO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.25–2.40 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, edges with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Lu–O bond distances ranging from 2.21–2.46 Å. Pt5+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent LuO7 pentagonal bipyramids, corners with three equivalent CuO5 square pyramids, and faces with two LuO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.04–2.09 Å. Cu1+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent PtO6 octahedra, corners with two equivalent LuO7 pentagonal bipyramids, and edges with three LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cu–O bond distances ranging from 2.00–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+, one Lu3+, one Pt5+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing OBa3LuCuPt octahedra. The corner-sharing octahedra tilt angles range from 54–68°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, three Lu3+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pt5+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded to three Ba2+, two Lu3+, and one Pt5+ atom to form a mixture of distorted corner and face-sharing OBa3Lu2Pt octahedra. The corner-sharing octahedra tilt angles range from 3–68°. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+, two Lu3+, and one Pt5+ atom.
DOI: 10.17188/1672172
title: Materials Data on Na2AgSbF6 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: 10.17188/1672173
title: Materials Data on Hf4Mo by Materials Project

description: Hf4Mo is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Hf4Mo clusters. Hf is bonded in a single-bond geometry to one Mo atom. The Hf–Mo bond length is 2.47 Å. Mo is bonded in a tetrahedral geometry to four equivalent Hf atoms.
DOI: 10.17188/1672174
title: Materials Data on Sr2FeSnO6 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: 10.17188/1672175
title: Materials Data on VHgO3 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: 10.17188/1672176
title: Materials Data on GeBiNO7 by Materials Project

description: GeBiNO7 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two GeBiNO7 sheets oriented in the (0, 0, 1) direction. Ge4+ is bonded to four O2- atoms to form distorted corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. Bi5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.66 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.32 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ge4+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Ge4+ and one O2- atom. The O–O bond length is 1.50 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi5+ and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Bi5+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.
DOI: 10.17188/1672177
title: Materials Data on Ca2Mg by Materials Project

description: Ca2Mg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to nine Ca and three Mg atoms to form distorted CaCa9Mg3 cuboctahedra that share corners with twelve CaCa9Mg3 cuboctahedra, edges with five CaCa7Mg5 cuboctahedra, and faces with ten CaCa9Mg3 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.71–3.84 Å. There are two shorter (3.51 Å) and one longer (3.71 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded to seven Ca and five Mg atoms to form a mixture of distorted edge, face, and corner-sharing CaCa7Mg5 cuboctahedra. There are two shorter (3.70 Å) and three longer (3.71 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.53–3.79 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Ca and three Mg atoms. Both Ca–Ca bond lengths are 3.81 Å. There are one shorter (3.40 Å) and two longer (3.56 Å) Ca–Mg bond lengths. In the fourth Ca site, Ca is bonded to eight Ca and four Mg atoms to form distorted CaCa8Mg4 cuboctahedra that share corners with six equivalent CaCa8Mg4 cuboctahedra, edges with six CaCa9Mg3 cuboctahedra, and faces with eleven CaCa9Mg3 cuboctahedra. Both Ca–Ca bond lengths are 3.71 Å. There are two shorter (3.66 Å) and two longer (3.73 Å) Ca–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Ca atoms. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Ca atoms.
DOI: 10.17188/1672178
title: Materials Data on HoFe2 by Materials Project

description: HoFe2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.99–3.03 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ho and six Fe atoms to form a mixture of corner, edge, and face-sharing FeHo6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å. In the second Fe site, Fe is bonded to six equivalent Ho and six Fe atoms to form a mixture of corner, edge, and face-sharing FeHo6Fe6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.59 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six equivalent Ho and six Fe atoms to form a mixture of corner, edge, and face-sharing FeHo6Fe6 cuboctahedra.
DOI: 10.17188/1672179
title: Materials Data on Ba2MgIn by Materials Project

description: Ba2MgIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2MgIn ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to one Mg and one In atom. The Ba–Mg bond length is 3.88 Å. The Ba–In bond length is 3.38 Å. Mg is bonded in a linear geometry to two equivalent Ba atoms. In is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1672180
title: Materials Data on RbUF5 by Materials Project

description: RbUF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.41 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.16–2.71 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.17–2.47 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two U4+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Rb1+ and three U4+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one U4+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two U4+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one U4+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one U4+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent U4+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two U4+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one U4+ atom.
DOI: 10.17188/1672181
title: Materials Data on RbMg6Al by Materials Project

description: RbMg6Al crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Al atoms to form a mixture of corner and face-sharing RbMg10Al2 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.38–3.45 Å. Both Rb–Al bond lengths are 3.50 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, seven Mg, and one Al atom. There are a spread of Mg–Mg bond distances ranging from 3.19–3.37 Å. The Mg–Al bond length is 3.22 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Rb, five Mg, and two equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.27 Å. Both Mg–Al bond lengths are 3.10 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and two equivalent Al atoms. Both Mg–Al bond lengths are 3.34 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb and six Mg atoms. Al is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms.
DOI: 10.17188/1672182
title: Materials Data on ZrSn by Materials Project

description: ZrSn crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six Zr and six Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with two equivalent ZrZr6Sn6 cuboctahedra, corners with sixteen SnZr7Sn5 cuboctahedra, edges with eight SnZr6Sn6 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with ten ZrZr6Sn6 cuboctahedra, and faces with ten SnZr7Sn5 cuboctahedra. There are four shorter (3.21 Å) and two longer (3.27 Å) Zr–Zr bond lengths. There are a spread of Zr–Sn bond distances ranging from 3.15–3.25 Å. In the second Zr site, Zr is bonded to five Zr and seven Sn atoms to form distorted ZrZr5Sn7 cuboctahedra that share corners with eight ZrZr5Sn7 cuboctahedra, corners with ten SnZr7Sn5 cuboctahedra, edges with eight SnZr7Sn5 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with nine ZrZr6Sn6 cuboctahedra, and faces with eleven SnZr7Sn5 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.14–3.24 Å. There are a spread of Zr–Sn bond distances ranging from 3.18–3.25 Å. In the third Zr site, Zr is bonded to six Zr and six Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with eight equivalent SnZr6Sn6 cuboctahedra, corners with ten ZrZr6Sn6 cuboctahedra, edges with six ZrZr5Sn7 cuboctahedra, edges with twelve SnZr7Sn5 cuboctahedra, faces with ten ZrZr6Sn6 cuboctahedra, and faces with ten SnZr7Sn5 cuboctahedra. There are two shorter (3.15 Å) and four longer (3.22 Å) Zr–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to seven Zr and five Sn atoms to form distorted SnZr7Sn5 cuboctahedra that share corners with eight SnZr7Sn5 cuboctahedra, corners with ten ZrZr5Sn7 cuboctahedra, edges with eight ZrZr6Sn6 cuboctahedra, edges with ten SnZr7Sn5 cuboctahedra, faces with nine SnZr7Sn5 cuboctahedra, and faces with eleven ZrZr6Sn6 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.09–3.27 Å. In the second Sn site, Sn is bonded to six Zr and six Sn atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with six SnZr7Sn5 cuboctahedra, corners with twelve ZrZr6Sn6 cuboctahedra, edges with eight SnZr7Sn5 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with ten ZrZr6Sn6 cuboctahedra, and faces with ten SnZr7Sn5 cuboctahedra. Both Sn–Sn bond lengths are 3.21 Å.
DOI: 10.17188/1672185
title: Materials Data on YMg6Co by Materials Project

description: Mg6YCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, two equivalent Y, and one Co atom. There are two shorter (3.07 Å) and two longer (3.35 Å) Mg–Mg bond lengths. There are one shorter (3.33 Å) and one longer (3.35 Å) Mg–Y bond lengths. The Mg–Co bond length is 2.86 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two Mg, two equivalent Y, and two equivalent Co atoms. There are one shorter (2.96 Å) and one longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.18 Å. Both Mg–Co bond lengths are 2.96 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and two equivalent Y atoms. Both Mg–Mg bond lengths are 3.00 Å. Both Mg–Y bond lengths are 3.13 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Co atoms. Both Mg–Co bond lengths are 3.09 Å. Y is bonded in a 12-coordinate geometry to ten Mg and two equivalent Co atoms. Both Y–Co bond lengths are 2.99 Å. Co is bonded in a 10-coordinate geometry to eight Mg and two equivalent Y atoms.
DOI: 10.17188/1672187
title: Materials Data on VH10SO10 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: 10.17188/1672189
title: Materials Data on Li4Ti3V2Cr4O18 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: 10.17188/1672192
title: Materials Data on Li4Mn3Cr3O12 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