cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1734066
title: Materials Data on Re4Pb4O13 by Materials Project

description: Re4Pb4O13 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–43°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.32–2.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.50+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.50+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Pb2+ atoms.
DOI: 10.17188/1734067
title: Materials Data on YbYCd2 by Materials Project

description: YbYCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Yb–Cd bond lengths are 3.26 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Y–Cd bond lengths are 3.26 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Y atoms.
DOI: 10.17188/1734069
title: Materials Data on Li4MnCrO6 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: 10.17188/1734070
title: Materials Data on Li2CrSi7O16 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: 10.17188/1734071
title: Materials Data on Ba(FeO2)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: 10.17188/1734072
title: Materials Data on Eu2GeS4 by Materials Project

description: Eu2GeS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with eight EuS7 pentagonal bipyramids, a cornercorner with one GeS4 tetrahedra, edges with two equivalent EuS7 pentagonal bipyramids, edges with three equivalent GeS4 tetrahedra, and faces with two equivalent EuS7 pentagonal bipyramids. There are a spread of Eu–S bond distances ranging from 2.96–3.16 Å. In the second Eu2+ site, Eu2+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with eight EuS7 pentagonal bipyramids, corners with three equivalent GeS4 tetrahedra, edges with two equivalent EuS7 pentagonal bipyramids, edges with two equivalent GeS4 tetrahedra, and faces with two equivalent EuS7 pentagonal bipyramids. There are a spread of Eu–S bond distances ranging from 2.99–3.14 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four EuS7 pentagonal bipyramids and edges with five EuS7 pentagonal bipyramids. There are two shorter (2.24 Å) and two longer (2.25 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Eu2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to three Eu2+ and one Ge4+ atom. In the third S2- site, S2- is bonded to four Eu2+ and one Ge4+ atom to form a mixture of distorted corner, edge, and face-sharing SEu4Ge trigonal bipyramids. In the fourth S2- site, S2- is bonded to four Eu2+ and one Ge4+ atom to form a mixture of distorted corner, edge, and face-sharing SEu4Ge square pyramids.
DOI: 10.17188/1734073
title: Materials Data on Li2VP2O7 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: 10.17188/1734074
title: Materials Data on LiMnPO4 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: 10.17188/1734076
title: Materials Data on LaMg2TiO6 by Materials Project

description: (Mg)2LaTiO6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight magnesium molecules and one LaTiO6 framework. In the LaTiO6 framework, La is bonded to six equivalent O atoms to form LaO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–O bond lengths are 2.28 Å. Ti is bonded to six equivalent O atoms to form TiO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.94 Å. O is bonded in a linear geometry to one La and one Ti atom.
DOI: 10.17188/1734077
title: Materials Data on Ce5Mg by Materials Project

description: MgCe5 is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ce atoms to form MgCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Ce bond distances ranging from 3.32–3.49 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with six equivalent MgCe10Mg2 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with three equivalent MgCe10Mg2 cuboctahedra, and faces with seventeen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.15–3.55 Å. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form distorted CeCe9Mg3 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with two equivalent MgCe10Mg2 cuboctahedra, edges with sixteen CeCe10Mg2 cuboctahedra, faces with five equivalent MgCe10Mg2 cuboctahedra, and faces with fifteen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.24–3.57 Å. In the third Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe10Mg2 cuboctahedra, faces with three equivalent MgCe10Mg2 cuboctahedra, and faces with seventeen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 2.89–3.54 Å. In the fourth Ce site, Ce is bonded to one Mg and eleven Ce atoms to form distorted CeCe11Mg cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe10Mg2 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe10Mg2 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are two shorter (3.24 Å) and two longer (3.43 Å) Ce–Ce bond lengths. In the fifth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe10Mg2 cuboctahedra, faces with three equivalent MgCe10Mg2 cuboctahedra, and faces with seventeen CeCe10Mg2 cuboctahedra. Both Ce–Ce bond lengths are 3.24 Å.
DOI: 10.17188/1734078
title: Materials Data on V(ClO2)3 by Materials Project

description: V(O2Cl)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two V(O2Cl)3 sheets oriented in the (0, 0, 1) direction. V is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. All V–O bond lengths are 1.82 Å. Both V–Cl bond lengths are 2.52 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.56 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one V and one Cl atom. The O–Cl bond length is 1.81 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one V and one Cl atom. The O–Cl bond length is 1.91 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a square co-planar geometry to four O atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one V and one O atom.
DOI: 10.17188/1734079
title: Materials Data on NdMgPd by Materials Project

description: MgNdPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pd atoms. There are two shorter (2.76 Å) and two longer (2.98 Å) Mg–Pd bond lengths. Nd is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.09 Å) and one longer (3.17 Å) Nd–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Nd atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Nd atoms.
DOI: 10.17188/1734080
title: Materials Data on Li3Cr(CoO3)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: 10.17188/1734081
title: Materials Data on Na3ScF6 by Materials Project

description: Na3ScF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent ScF6 octahedra. All Na–F bond lengths are 2.98 Å. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.20 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.01 Å. F1- is bonded in a distorted linear geometry to five Na1+ and one Sc3+ atom.
DOI: 10.17188/1734082
title: Materials Data on VSnRu2 by Materials Project

description: Ru2VSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ru2VSn ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to two equivalent Ru atoms. Both V–Ru bond lengths are 2.03 Å. Ru is bonded in a linear geometry to one V and one Sn atom. The Ru–Sn bond length is 2.61 Å. Sn is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1734083
title: Materials Data on Sr2LaBeO5 by Materials Project

description: Sr2BeLaO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.94 Å. Be is bonded in a tetrahedral geometry to four O atoms. There are a spread of Be–O bond distances ranging from 1.65–1.68 Å. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.47–2.88 Å. There are four inequivalent O sites. In the first O site, O is bonded to four equivalent Sr and two equivalent La atoms to form distorted corner-sharing OSr4La2 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Sr, one Be, and two equivalent La atoms. In the third O site, O is bonded in a distorted single-bond geometry to four equivalent Sr, one Be, and one La atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four equivalent Sr, one Be, and one La atom.
DOI: 10.17188/1734084
title: Materials Data on Li2(FeO2)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: 10.17188/1734085
title: Materials Data on Ba4Pt by Materials Project

description: Ba4Pt is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ba4Pt clusters. Ba is bonded in a single-bond geometry to one Pt atom. The Ba–Pt bond length is 2.97 Å. Pt is bonded in a tetrahedral geometry to four equivalent Ba atoms.
DOI: 10.17188/1734087
title: Materials Data on AmPaO4 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: 10.17188/1734088
title: Materials Data on Nd6Mn(SiS7)2 by Materials Project

description: Nd6Mn(SiS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.82–3.14 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.07 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. All Mn–S bond lengths are 2.59 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Nd3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom.
DOI: 10.17188/1734089
title: Materials Data on Cs2UH(OF2)2 by Materials Project

description: Cs2UH(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to two equivalent H1+, two O2-, and five F1- atoms. There are one shorter (3.34 Å) and one longer (3.40 Å) Cs–H bond lengths. There are one shorter (3.18 Å) and one longer (3.47 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 2.97–3.31 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent H1+, three O2-, and three F1- atoms. There are one shorter (3.35 Å) and one longer (3.44 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.02–3.38 Å. There are a spread of Cs–F bond distances ranging from 2.88–3.15 Å. U5+ is bonded to two O2- and five F1- atoms to form distorted edge-sharing UO2F5 pentagonal bipyramids. There is one shorter (1.84 Å) and one longer (1.86 Å) U–O bond length. There are a spread of U–F bond distances ranging from 2.19–2.41 Å. H1+ is bonded in a 4-coordinate geometry to four Cs1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one U5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one U5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one U5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent U5+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and one U5+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Cs1+ and one U5+ atom.
DOI: 10.17188/1734090
title: Materials Data on AlBi2Te2BrCl4 by Materials Project

description: AlBi2Te2BrCl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one BiTe3Br2Cl octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to three Te2-, two Br1-, and three Cl1- atoms. There are a spread of Bi–Te bond distances ranging from 3.00–3.02 Å. There are one shorter (3.36 Å) and one longer (3.39 Å) Bi–Br bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.30–3.61 Å. In the second Bi3+ site, Bi3+ is bonded to three Te2-, two Br1-, and one Cl1- atom to form distorted BiTe3Br2Cl octahedra that share a cornercorner with one AlCl4 tetrahedra and edges with two equivalent BiTe3Br2Cl octahedra. There are a spread of Bi–Te bond distances ranging from 3.01–3.03 Å. There are one shorter (3.29 Å) and one longer (3.32 Å) Bi–Br bond lengths. The Bi–Cl bond length is 3.23 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to three Bi3+, two Br1-, and four Cl1- atoms. There are one shorter (3.75 Å) and one longer (3.77 Å) Te–Br bond lengths. There are a spread of Te–Cl bond distances ranging from 3.66–4.18 Å. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to three Bi3+, two Br1-, and four Cl1- atoms. There are one shorter (3.83 Å) and one longer (3.85 Å) Te–Br bond lengths. There are a spread of Te–Cl bond distances ranging from 3.97–4.19 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 10-coordinate geometry to four Bi3+, four Te2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.61 Å. In the second Br1- site, Br1- is bonded in a 10-coordinate geometry to four Bi3+, four Te2-, and two equivalent Cl1- atoms. Both Br–Cl bond lengths are 3.65 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Bi3+, two Te2-, and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and two Te2- atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and two Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+, one Bi3+, two Te2-, and one Br1- atom.
DOI: 10.17188/1734091
title: Materials Data on VF3 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: 10.17188/1734092
title: Materials Data on NaVF3 by Materials Project

description: NaVF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.86 Å. V2+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are four shorter (2.12 Å) and two longer (2.13 Å) V–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent V2+ atoms to form distorted corner-sharing FNa2V2 trigonal pyramids. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent V2+ atoms.
DOI: 10.17188/1734094
title: Materials Data on K2LiCoF6 by Materials Project

description: K2LiCoF6 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 LiF6 octahedra, and faces with four equivalent CoF6 octahedra. All K–F bond lengths are 2.85 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CoF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.08 Å. Co3+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–F bond lengths are 1.94 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Li1+, and one Co3+ atom.
DOI: 10.17188/1734095
title: Materials Data on Mn2FeN2 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: 10.17188/1734096
title: Materials Data on V2CdP2O9 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