cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682747
title: Materials Data on SbO2 by Materials Project

description: SbO2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.05 Å) and two longer (2.37 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form distorted edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.14 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Sb atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms.
DOI: 10.17188/1682748
title: Materials Data on CoNiGe by Materials Project

description: NiCoGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co is bonded in a 6-coordinate geometry to two equivalent Co, six equivalent Ni, and six equivalent Ge atoms. Both Co–Co bond lengths are 2.54 Å. All Co–Ni bond lengths are 2.63 Å. All Co–Ge bond lengths are 2.63 Å. Ni is bonded in a 5-coordinate geometry to six equivalent Co and five equivalent Ge atoms. There are three shorter (2.31 Å) and two longer (2.54 Å) Ni–Ge bond lengths. Ge is bonded in a 11-coordinate geometry to six equivalent Co and five equivalent Ni atoms.
DOI: 10.17188/1682749
title: Materials Data on CdAg2SnS4 by Materials Project

description: Ag2CdSnS4 is Stannite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four AgS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.49–2.62 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four AgS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.69 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent SnS4 tetrahedra, and corners with eight AgS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.49–2.63 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent SnS4 tetrahedra, and corners with eight AgS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.41–2.58 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two equivalent Sn4+ atoms to form corner-sharing SAg2Sn2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ag1+, one Cd2+, and one Sn4+ atom to form corner-sharing SCdAg2Sn tetrahedra. In the third S2- site, S2- is bonded to two Ag1+ and two equivalent Cd2+ atoms to form corner-sharing SCd2Ag2 tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Ag1+, one Cd2+, and one Sn4+ atom to form corner-sharing SCdAg2Sn tetrahedra.
DOI: 10.17188/1682750
title: Materials Data on PuNiO3 by Materials Project

description: PuNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu4+ is bonded to twelve equivalent O2- atoms to form PuO12 cuboctahedra that share corners with twelve equivalent PuO12 cuboctahedra, faces with six equivalent PuO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All Pu–O bond lengths are 2.67 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent PuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.89 Å. O2- is bonded in a distorted linear geometry to four equivalent Pu4+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1682751
title: Materials Data on Ge5O11 by Materials Project

description: (GeO2)10O2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of four water molecules and one GeO2 framework. In the GeO2 framework, there are seven inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share a cornercorner with one GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is three shorter (1.76 Å) and one longer (1.77 Å) Ge–O bond length. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share a cornercorner with one GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There is one shorter (1.75 Å) and three longer (1.77 Å) Ge–O bond length. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ge–O bond distances ranging from 1.76–2.42 Å. In the fourth Ge site, Ge is bonded to six O atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.82–2.03 Å. In the fifth Ge site, Ge is bonded to four O atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the sixth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share a cornercorner with one GeO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ge–O bond distances ranging from 1.74–1.85 Å. In the seventh Ge site, Ge is bonded to four O atoms to form distorted GeO4 tetrahedra that share a cornercorner with one GeO6 octahedra and corners with five GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ge–O bond distances ranging from 1.74–2.48 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Ge atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Ge atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Ge atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Ge atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to three Ge atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Ge atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two Ge atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two Ge atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Ge atoms.
DOI: 10.17188/1682752
title: Materials Data on P4WO12 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: 10.17188/1682753
title: Materials Data on LaMg2V3S8 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: 10.17188/1682754
title: Materials Data on Pu(MoO4)2 by Materials Project

description: Pu(MoO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pu4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 2.28–2.47 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pu4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one Mo6+ atom.
DOI: 10.17188/1682755
title: Materials Data on Cs2NaNdCl6 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: 10.17188/1682757
title: Materials Data on Li2FeAs2 by Materials Project

description: Li2FeAs2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Li2FeAs2 cluster. Li1+ is bonded in a single-bond geometry to one As+2.50- atom. The Li–As bond length is 2.43 Å. Fe3+ is bonded in a linear geometry to two equivalent As+2.50- atoms. Both Fe–As bond lengths are 2.21 Å. As+2.50- is bonded in a linear geometry to one Li1+ and one Fe3+ atom.
DOI: 10.17188/1682758
title: Materials Data on CsNbWO6 by Materials Project

description: CsNbWO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form CsO6 octahedra that share corners with six equivalent NbO6 octahedra and corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 70–73°. There are a spread of Cs–O bond distances ranging from 3.30–3.35 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent WO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 38–73°. There are two shorter (1.98 Å) and four longer (2.02 Å) Nb–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent NbO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 37–71°. There is four shorter (1.93 Å) and two longer (1.96 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Nb5+, and one W6+ atom.
DOI: 10.17188/1682759
title: Materials Data on Eu2BIN2 by Materials Project

description: Eu2BN2I crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 3-coordinate geometry to three N3- and three equivalent I1- atoms. There are a spread of Eu–N bond distances ranging from 2.48–2.51 Å. There are a spread of Eu–I bond distances ranging from 3.52–3.57 Å. In the second Eu2+ site, Eu2+ is bonded to three equivalent N3- and three I1- atoms to form distorted edge-sharing EuI3N3 octahedra. There are a spread of Eu–N bond distances ranging from 2.45–2.48 Å. There are two shorter (3.46 Å) and one longer (3.48 Å) Eu–I bond lengths. In the third Eu2+ site, Eu2+ is bonded in a 3-coordinate geometry to three N3- and three equivalent I1- atoms. There are two shorter (2.48 Å) and one longer (2.52 Å) Eu–N bond lengths. There are a spread of Eu–I bond distances ranging from 3.45–3.58 Å. In the fourth Eu2+ site, Eu2+ is bonded in a distorted trigonal non-coplanar geometry to three N3- and three I1- atoms. There are a spread of Eu–N bond distances ranging from 2.46–2.49 Å. There are a spread of Eu–I bond distances ranging from 3.47–3.58 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.35 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.35 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three Eu2+ and one B3+ atom to form NEu3B tetrahedra that share corners with seven IEu6 octahedra, corners with seven NEu3B tetrahedra, and an edgeedge with one IEu6 octahedra. The corner-sharing octahedra tilt angles range from 4–85°. In the second N3- site, N3- is bonded to three Eu2+ and one B3+ atom to form distorted NEu3B tetrahedra that share corners with three IEu6 octahedra, corners with seven NEu3B tetrahedra, and edges with three IEu6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. In the third N3- site, N3- is bonded to three Eu2+ and one B3+ atom to form distorted NEu3B tetrahedra that share corners with three IEu6 octahedra, corners with seven NEu3B tetrahedra, and edges with three equivalent IEu6 octahedra. The corner-sharing octahedra tilt angles range from 9–28°. In the fourth N3- site, N3- is bonded to three equivalent Eu2+ and one B3+ atom to form distorted NEu3B tetrahedra that share corners with seven IEu6 octahedra, corners with three NEu3B tetrahedra, an edgeedge with one IEu6 octahedra, and edges with two equivalent NEu3B tetrahedra. The corner-sharing octahedra tilt angles range from 7–89°. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Eu2+ atoms to form distorted IEu6 octahedra that share corners with ten NEu3B tetrahedra, edges with six IEu6 octahedra, and edges with four NEu3B tetrahedra. In the second I1- site, I1- is bonded to six Eu2+ atoms to form distorted IEu6 octahedra that share corners with ten NEu3B tetrahedra, edges with six IEu6 octahedra, and edges with four NEu3B tetrahedra.
DOI: 10.17188/1682760
title: Materials Data on Li4VCr(WO6)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: 10.17188/1682761
title: Materials Data on UC3S(NO4)2 by Materials Project

description: (U(CO3)2)2(CNS)2N2(O2)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four ammonia molecules; four oxygen molecules; four thiocyanic acid molecules; and two U(CO3)2 ribbons oriented in the (0, 0, 1) direction. In each U(CO3)2 ribbon, U6+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.43 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.
DOI: 10.17188/1682762
title: Materials Data on ScTlF6 by Materials Project

description: ScTlF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent TlF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Sc–F bond lengths are 2.03 Å. Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Tl–F bond lengths are 2.19 Å. F1- is bonded in a bent 150 degrees geometry to one Sc3+ and one Tl3+ atom.
DOI: 10.17188/1682763
title: Materials Data on LiNbFeO4 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: 10.17188/1682764
title: Materials Data on SrMgMn(PO4)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: 10.17188/1682765
title: Materials Data on Tb2(Ga3Ir)3 by Materials Project

description: Tb2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tb–Ga bond distances ranging from 3.01–3.17 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.58–2.66 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.57–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Ir, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Tb, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.96 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, three Ir, and five Ga atoms. There are one shorter (2.81 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.72 Å.
DOI: 10.17188/1682766
title: Materials Data on MgSn by Materials Project

description: MgSn crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two MgSn sheets oriented in the (0, 0, 1) direction. Mg is bonded to three equivalent Sn atoms to form distorted corner-sharing MgSn3 cuboctahedra. All Mg–Sn bond lengths are 3.17 Å. Sn is bonded in a 12-coordinate geometry to three equivalent Mg atoms.
DOI: 10.17188/1682767
title: Materials Data on AgSnS2 by Materials Project

description: AgSnS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.74 Å) and four longer (2.77 Å) Ag–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent SnS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.74 Å) and four longer (2.77 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and four equivalent Sn3+ atoms to form a mixture of corner and edge-sharing SAg2Sn4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Ag1+ and two equivalent Sn3+ atoms to form SAg4Sn2 octahedra that share corners with six equivalent SAg4Sn2 octahedra and edges with twelve SAg2Sn4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1682768
title: Materials Data on V2FeSe4 by Materials Project

description: FeV2Se4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with six equivalent VSe6 octahedra, corners with six equivalent FeSe6 octahedra, edges with two equivalent VSe6 octahedra, a faceface with one VSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–Se bond distances ranging from 2.53–2.59 Å. In the second V+2.50+ site, V+2.50+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with two equivalent VSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of V–Se bond distances ranging from 2.40–2.85 Å. Fe3+ is bonded to six Se2- atoms to form distorted FeSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent VSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Fe–Se bond distances ranging from 2.39–2.85 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three V+2.50+ and one Fe3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two V+2.50+ and two equivalent Fe3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.50+ and one Fe3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three V+2.50+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1682769
title: Materials Data on K2RbNbF6 by Materials Project

description: RbK2NbF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent NbF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.63 Å. 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 RbF6 octahedra, and faces with four equivalent NbF6 octahedra. All K–F bond lengths are 3.36 Å. Nb3+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to one Rb1+, four equivalent K1+, and one Nb3+ atom.
DOI: 10.17188/1682770
title: Materials Data on Li3(CoO2)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