cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679664
title: Materials Data on Na2MnO2 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: 10.17188/1679665
title: Materials Data on RbLa2TaTi2O10 by Materials Project

description: RbLa2Ti2TaO10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.23 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.08 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.85 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ti–O bond distances ranging from 1.87–2.07 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.70–2.03 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.80–2.37 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLa2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1679666
title: Materials Data on Li2CrO3 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: 10.17188/1679667
title: Materials Data on Tb2GdGa5O12 by Materials Project

description: Tb2GdGa5O12 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.47 Å) Tb–O bond lengths. In the second Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.47 Å) Tb–O bond lengths. In the third Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.47 Å) Tb–O bond lengths. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Gd–O bond lengths. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. There are five shorter (2.02 Å) and one longer (2.03 Å) Ga–O bond lengths. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Tb3+, one Gd3+, and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Tb3+, one Gd3+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ga3+ atoms.
DOI: 10.17188/1679668
title: Materials Data on VPO5 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: 10.17188/1679669
title: Materials Data on Hf3CoF6 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: 10.17188/1679670
title: Materials Data on CeCoCuSi2 by Materials Project

description: CeCoCuSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.11 Å. Co2+ is bonded to four equivalent Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent CoSi4 tetrahedra and edges with four equivalent CuSi4 tetrahedra. All Co–Si bond lengths are 2.36 Å. Cu2+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with four equivalent CuSi4 tetrahedra and edges with four equivalent CoSi4 tetrahedra. All Cu–Si bond lengths are 2.36 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, two equivalent Co2+, two equivalent Cu2+, and one Si4- atom. The Si–Si bond length is 2.44 Å.
DOI: 10.17188/1679671
title: Materials Data on EuIn4Au by Materials Project

description: EuAuIn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 1-coordinate geometry to two equivalent Au and thirteen In atoms. Both Eu–Au bond lengths are 3.49 Å. There are a spread of Eu–In bond distances ranging from 3.26–3.93 Å. Au is bonded in a 9-coordinate geometry to two equivalent Eu and seven In atoms. There are a spread of Au–In bond distances ranging from 2.79–2.93 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to three equivalent Eu, three equivalent Au, and one In atom. The In–In bond length is 3.10 Å. In the second In site, In is bonded in a 2-coordinate geometry to three equivalent Eu, one Au, and four equivalent In atoms. All In–In bond lengths are 3.22 Å. In the third In site, In is bonded in a distorted q6 geometry to four equivalent Eu and six In atoms.
DOI: 10.17188/1679672
title: Materials Data on K2NiHgF6 by Materials Project

description: K2NiHgF6 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 F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NiF6 octahedra, and faces with four equivalent HgF6 octahedra. All K–F bond lengths are 3.06 Å. Ni2+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–F bond lengths are 2.01 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.31 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Ni2+, and one Hg2+ atom.
DOI: 10.17188/1679673
title: Materials Data on Cu7PS6 by Materials Project

description: Cu7PS6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with two equivalent PS4 tetrahedra and corners with six equivalent CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.30–2.52 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.31 Å. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.15 Å) and one longer (2.19 Å) Cu–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with six equivalent CuS4 trigonal pyramids. There are three shorter (2.07 Å) and one longer (2.08 Å) P–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cu1+ and one P5+ atom to form corner-sharing SCu3P tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SCu3P tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms.
DOI: 10.17188/1679674
title: Materials Data on La10ZnPb5 by Materials Project

description: La10ZnPb5 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four equivalent Pb atoms. All La–Pb bond lengths are 3.36 Å. In the second La site, La is bonded in a 6-coordinate geometry to one Zn and five Pb atoms. The La–Zn bond length is 3.36 Å. There are a spread of La–Pb bond distances ranging from 3.38–3.76 Å. Zn is bonded in a distorted q6 geometry to eight equivalent La and two equivalent Pb atoms. Both Zn–Pb bond lengths are 3.21 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to ten La atoms. In the second Pb site, Pb is bonded in a distorted q6 geometry to eight equivalent La and two equivalent Zn atoms.
DOI: 10.17188/1679675
title: Materials Data on CoBH18Br2(N3F2)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: 10.17188/1679676
title: Materials Data on Ti(CrN)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: 10.17188/1679677
title: Materials Data on UH4(SeO5)2 by Materials Project

description: UH4(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.60 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.85 Å. In the second Se5+ site, Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.62–1.71 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Se5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one Se5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one H1+, and one Se5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.
DOI: 10.17188/1679678
title: Materials Data on Ta4NiS8 by Materials Project

description: Ta2NiS4(TaS2)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2NiS4 sheet oriented in the (0, 0, 1) direction and two TaS2 sheets oriented in the (0, 0, 1) direction. In the Ta2NiS4 sheet, Ta+3.50+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent NiS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.49 Å) and three longer (2.51 Å) Ta–S bond lengths. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with six equivalent NiS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Ni–S bond lengths are 2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ta+3.50+ and three equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing STa3Ni3 pentagonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In each TaS2 sheet, Ta+3.50+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.49 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ta+3.50+ atoms.
DOI: 10.17188/1679679
title: Materials Data on Cr(NO2)2 by Materials Project

description: CrN2O5CrN2O3 crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of one CrN2O3 ribbon oriented in the (0, 1, 0) direction and one CrN2O5 ribbon oriented in the (0, 1, 0) direction. In the CrN2O3 ribbon, Cr6+ is bonded in a tetrahedral geometry to one N1+ and three O2- atoms. The Cr–N bond length is 1.55 Å. There is one shorter (1.61 Å) and two longer (1.98 Å) Cr–O bond length. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a water-like geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one Cr6+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the CrN2O5 ribbon, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.92 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.22 Å. In the second N1+ site, N1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.15 Å) and two longer (2.02 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cr6+ and one N1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom.
DOI: 10.17188/1679680
title: Materials Data on Ce2Fe12Co5 by Materials Project

description: Ce2Fe12Co5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to fifteen Fe and four Co atoms. There are a spread of Ce–Fe bond distances ranging from 3.01–3.21 Å. There are one shorter (3.17 Å) and three longer (3.30 Å) Ce–Co bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce, six Fe, and four Co atoms to form distorted FeCe2Fe6Co4 cuboctahedra that share corners with four equivalent CoCe2Fe8Co2 cuboctahedra, corners with twenty FeCe3Fe6Co3 cuboctahedra, edges with two equivalent CoCe2Fe8Co2 cuboctahedra, edges with three FeCe3Fe6Co3 cuboctahedra, faces with four equivalent CoCe2Fe8Co2 cuboctahedra, and faces with seventeen FeCe2Fe6Co4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 Å. There are two shorter (2.44 Å) and two longer (2.70 Å) Fe–Co bond lengths. In the second Fe site, Fe is bonded to three equivalent Ce, six Fe, and three Co atoms to form FeCe3Fe6Co3 cuboctahedra that share corners with five equivalent CoCe2Fe8Co2 cuboctahedra, corners with eighteen FeCe3Fe6Co3 cuboctahedra, edges with three equivalent CoCe2Fe8Co2 cuboctahedra, edges with seven FeCe3Fe6Co3 cuboctahedra, faces with three equivalent CoCe2Fe8Co2 cuboctahedra, and faces with seventeen FeCe2Fe6Co4 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. There are two shorter (2.42 Å) and one longer (2.62 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ce, eight Fe, and two equivalent Co atoms to form distorted CoCe2Fe8Co2 cuboctahedra that share corners with four equivalent CoCe2Fe8Co2 cuboctahedra, corners with eighteen FeCe3Fe6Co3 cuboctahedra, edges with ten FeCe3Fe6Co3 cuboctahedra, faces with four equivalent CoCe2Fe8Co2 cuboctahedra, and faces with fourteen FeCe2Fe6Co4 cuboctahedra. Both Co–Co bond lengths are 2.60 Å. In the second Co site, Co is bonded in a 1-coordinate geometry to one Ce, nine Fe, and four Co atoms. The Co–Co bond length is 2.33 Å.
DOI: 10.17188/1679681
title: Materials Data on Cs2EuAgCl6 by Materials Project

description: Cs2AgEuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent EuCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All Cs–Cl bond lengths are 3.85 Å. Eu3+ is bonded to six equivalent Cl1- atoms to form EuCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–Cl bond lengths are 2.74 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent EuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.71 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Eu3+, and one Ag1+ atom.
DOI: 10.17188/1679682
title: Materials Data on Rb5V3O10 by Materials Project

description: Rb5V3O10 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.38 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.21 Å. In the third Rb1+ site, Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with six equivalent VO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.88–2.95 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent RbO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–46°. There are a spread of V–O bond distances ranging from 1.71–1.87 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.68 Å) and two longer (1.81 Å) V–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two V5+ atoms.
DOI: 10.17188/1679683
title: Materials Data on LiMnF6 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