cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1694663
title: Materials Data on Li4CuSbO6 by Materials Project

description: Li4CuSbO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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 LiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CuO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent CuO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 1.97–2.58 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Cu–O bond distances ranging from 1.90–2.47 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Sb–O bond distances ranging from 1.96–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Cu3+, and one Sb5+ atom to form a mixture of corner and edge-sharing OLi4CuSb octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the second O2- site, O2- is bonded to four Li1+, one Cu3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OLi4CuSb octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to four Li1+, one Cu3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OLi4CuSb octahedra. The corner-sharing octahedra tilt angles range from 0–15°.
DOI: 10.17188/1694666
title: Materials Data on MnFe3Co2(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: 10.17188/1694667
title: Materials Data on Sm2InAu2 by Materials Project

description: Sm2Au2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (3.00 Å) and four longer (3.11 Å) Sm–Au bond lengths. All Sm–In bond lengths are 3.56 Å. Au is bonded in a 9-coordinate geometry to six equivalent Sm, one Au, and two equivalent In atoms. The Au–Au bond length is 2.88 Å. Both Au–In bond lengths are 3.20 Å. In is bonded to eight equivalent Sm and four equivalent Au atoms to form a mixture of face and corner-sharing InSm8Au4 cuboctahedra.
DOI: 10.17188/1694668
title: Materials Data on CaMg2 by Materials Project

description: Mg2Ca is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen equivalent MgCa3Mg9 cuboctahedra. All Ca–Ca bond lengths are 3.47 Å. All Ca–Mg bond lengths are 3.50 Å. Mg is bonded to three equivalent Ca and nine equivalent Mg atoms to form distorted MgCa3Mg9 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with seven equivalent CaCa6Mg6 cuboctahedra, and faces with thirteen equivalent MgCa3Mg9 cuboctahedra. There are three shorter (3.33 Å) and six longer (3.47 Å) Mg–Mg bond lengths.
DOI: 10.17188/1694669
title: Materials Data on Ce3Mg2InAu3 by Materials Project

description: Mg2Ce3Au3In crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Au and one In atom. There are a spread of Mg–Au bond distances ranging from 2.81–2.98 Å. The Mg–In bond length is 3.30 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Au and two equivalent In atoms. All Ce–Au bond lengths are 3.16 Å. Both Ce–In bond lengths are 3.37 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Au and two equivalent In atoms. There are a spread of Ce–Au bond distances ranging from 3.12–3.23 Å. Both Ce–In bond lengths are 3.49 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to two equivalent Mg, six Ce, and one In atom. The Au–In bond length is 3.01 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Mg, three Ce, and two equivalent In atoms. Both Au–In bond lengths are 2.93 Å. In is bonded to two equivalent Mg, six Ce, and four Au atoms to form distorted face-sharing InCe6Mg2Au4 cuboctahedra.
DOI: 10.17188/1694670
title: Materials Data on Hf4CuP by Materials Project

description: Hf4CuP is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to two equivalent Cu and two equivalent P atoms. Both Hf–Cu bond lengths are 2.79 Å. Both Hf–P bond lengths are 2.76 Å. Cu is bonded in a 10-coordinate geometry to eight equivalent Hf and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.61 Å. P is bonded in a 10-coordinate geometry to eight equivalent Hf and two equivalent P atoms. Both P–P bond lengths are 2.61 Å.
DOI: 10.17188/1694671
title: Materials Data on Li3MnV(PO4)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: 10.17188/1694672
title: Materials Data on LiReO5 by Materials Project

description: LiReO5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiReO5 sheet oriented in the (0, 0, 1) direction. Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent ReO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.20 Å. Re is bonded to four O atoms to form ReO4 tetrahedra that share corners with three equivalent LiO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Li atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li and one Re atom. In the third O site, O is bonded in a single-bond geometry to one Re atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Li and one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom.
DOI: 10.17188/1694673
title: Materials Data on K2LiAuCl6 by Materials Project

description: K2LiAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All K–Cl bond lengths are 3.58 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.54 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.52 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Li1+, and one Au3+ atom.
DOI: 10.17188/1694674
title: Materials Data on KU2SO12 by Materials Project

description: (KU2SO11)2O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight water molecules and one KU2SO11 framework. In the KU2SO11 framework, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–3.17 Å. There are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.82–2.50 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.82–2.49 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 four UO7 pentagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one U and one S atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three U atoms. In the third O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K, one U, and one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three U atoms. In the ninth O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one K, one U, and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one K and one U atom.
DOI: 10.17188/1694676
title: Materials Data on KV3Ge2O9 by Materials Project

description: KV3Ge2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.86 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent GeO4 tetrahedra and edges with four equivalent VO6 octahedra. There are two shorter (1.96 Å) and four longer (2.11 Å) V–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six equivalent VO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There is one shorter (1.76 Å) and three longer (1.78 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent V3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V3+ atoms.
DOI: 10.17188/1694677
title: Materials Data on YMn2 by Materials Project

description: YMn2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four equivalent Y and twelve Mn atoms. There are a spread of Y–Y bond distances ranging from 3.11–3.15 Å. There are a spread of Y–Mn bond distances ranging from 2.99–3.01 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Y and six Mn atoms to form a mixture of corner, edge, and face-sharing MnY6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.56 Å. In the second Mn site, Mn is bonded to six equivalent Y and six Mn atoms to form a mixture of corner, edge, and face-sharing MnY6Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.55–2.59 Å. In the third Mn site, Mn is bonded to six equivalent Y and six Mn atoms to form a mixture of corner, edge, and face-sharing MnY6Mn6 cuboctahedra.
DOI: 10.17188/1694678
title: Materials Data on HgN4(ClO3)2 by Materials Project

description: HgCl2N2(NO3)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules, four mercuric chloride molecules, and eight nitric acid molecules.
DOI: 10.17188/1694679
title: Materials Data on LiAl2Ru by Materials Project

description: LiRuAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiRuAl2 ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Al atoms. Both Li–Al bond lengths are 2.78 Å. Ru is bonded in a linear geometry to two equivalent Al atoms. Both Ru–Al bond lengths are 2.36 Å. Al is bonded in a linear geometry to one Li and one Ru atom.
DOI: 10.17188/1694680
title: Materials Data on Tb2Co17 by Materials Project

description: Tb2Co17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Tb–Co bond distances ranging from 2.97–3.23 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Tb and ten Co atoms to form CoTb2Co10 cuboctahedra that share corners with fourteen CoTb2Co10 cuboctahedra, edges with six equivalent CoTb3Co9 cuboctahedra, and faces with ten CoTb2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.55 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Tb and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.67 Å. In the third Co site, Co is bonded to three equivalent Tb and nine Co atoms to form a mixture of face, edge, and corner-sharing CoTb3Co9 cuboctahedra. There are two shorter (2.44 Å) and one longer (2.58 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Tb and thirteen Co atoms. The Co–Co bond length is 2.35 Å.
DOI: 10.17188/1694681
title: Materials Data on Sr2FeWO6 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: 10.17188/1694682
title: Materials Data on LiY2Pb by Materials Project

description: LiY2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiY2Pb ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Y atoms. Both Li–Y bond lengths are 3.38 Å. Y is bonded in a linear geometry to one Li and one Pb atom. The Y–Pb bond length is 2.83 Å. Pb is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1694683
title: Materials Data on Ti4(FeSb)5 by Materials Project

description: Ti4(FeSb)5 is alpha-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to three equivalent Fe and three equivalent Sb atoms to form distorted TiFe3Sb3 octahedra that share corners with six equivalent FeSb6 octahedra, edges with six equivalent TiFe3Sb3 octahedra, and a faceface with one FeSb6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ti–Fe bond lengths are 2.49 Å. All Ti–Sb bond lengths are 2.91 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to three equivalent Fe and three equivalent Sb atoms. All Ti–Fe bond lengths are 2.49 Å. All Ti–Sb bond lengths are 2.92 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to three equivalent Fe and three equivalent Sb atoms. All Ti–Fe bond lengths are 2.51 Å. All Ti–Sb bond lengths are 2.92 Å. In the fourth Ti site, Ti is bonded to three equivalent Fe and three equivalent Sb atoms to form distorted edge-sharing TiFe3Sb3 octahedra. All Ti–Fe bond lengths are 2.49 Å. All Ti–Sb bond lengths are 2.89 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six Sb atoms to form distorted FeSb6 octahedra that share corners with six equivalent TiFe3Sb3 octahedra, edges with six equivalent FeSb6 octahedra, and a faceface with one TiFe3Sb3 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three shorter (2.60 Å) and three longer (2.67 Å) Fe–Sb bond lengths. In the second Fe site, Fe is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Sb atoms. All Fe–Sb bond lengths are 2.61 Å. In the third Fe site, Fe is bonded to three equivalent Ti and three equivalent Sb atoms to form distorted edge-sharing FeTi3Sb3 pentagonal pyramids. All Fe–Sb bond lengths are 2.60 Å. In the fourth Fe site, Fe is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Sb atoms. All Fe–Sb bond lengths are 2.61 Å. In the fifth Fe site, Fe is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Sb atoms. All Fe–Sb bond lengths are 2.68 Å. There are five inequivalent Sb sites. In the first Sb site, Sb is bonded in a 6-coordinate geometry to six Fe atoms. In the second Sb site, Sb is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Fe atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Fe atoms. In the fourth Sb site, Sb is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Fe atoms. In the fifth Sb site, Sb is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Fe atoms.
DOI: 10.17188/1694684
title: Materials Data on H19C6N3ClO2 by Materials Project

description: (C2NH5)6(H2O)4Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules, two schembl17279390 molecules, and four water molecules.
DOI: 10.17188/1694685
title: Materials Data on Sr2ZrVO6 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: 10.17188/1694686
title: Materials Data on MgGa2 by Materials Project

description: MgGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.92–3.03 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six equivalent Mg and four Ga atoms. There are two shorter (2.89 Å) and two longer (2.97 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Mg and two equivalent Ga atoms.
DOI: 10.17188/1694687
title: Materials Data on TiCdAu2 by Materials Project

description: TiAu2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiAu2Cd ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent Au atoms. Both Ti–Au bond lengths are 2.52 Å. Au is bonded in a linear geometry to one Ti and one Cd atom. The Au–Cd bond length is 2.96 Å. Cd is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1694688
title: Materials Data on CsVCuF6 by Materials Project

description: CsVCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with six equivalent VF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 67–71°. There are a spread of Cs–F bond distances ranging from 3.17–3.39 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 39–71°. There is four shorter (1.94 Å) and two longer (2.02 Å) V–F bond length. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent VF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are two shorter (1.94 Å) and four longer (2.11 Å) Cu–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent V4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cu1+ atoms. The F–Cs bond length is 3.27 Å. Both F–Cu bond lengths are 1.94 Å. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one V4+, and one Cu1+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1694690
title: Materials Data on Li12VCr3P4(CO7)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