cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752062
title: Materials Data on Rb2MnH12(SO7)2 by Materials Project

description: Rb2MnH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.13 Å. There are a spread of Rb–O bond distances ranging from 2.94–3.42 Å. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.23 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and 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 1.00 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Mn2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Mn2+, and two H1+ atoms.
DOI: 10.17188/1752063
title: Materials Data on LiV4OF11 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: 10.17188/1752064
title: Materials Data on Rb2CeCuF6 by Materials Project

description: Rb2CeCuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent CeF6 octahedra, and faces with four equivalent CuF6 octahedra. All Rb–F bond lengths are 3.23 Å. Ce3+ is bonded to six equivalent F1- atoms to form CeF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–F bond lengths are 2.30 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent CeF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.27 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Ce3+, and one Cu1+ atom.
DOI: 10.17188/1752065
title: Materials Data on Fe5O3F7 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: 10.17188/1752066
title: Materials Data on NbFeSi2 by Materials Project

description: NbFeSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Nb–Si bond distances ranging from 2.63–2.79 Å. In the second Nb5+ site, Nb5+ is bonded to seven Si4- atoms to form NbSi7 pentagonal bipyramids that share corners with two equivalent FeSi6 octahedra, corners with two equivalent NbSi7 pentagonal bipyramids, edges with three equivalent NbSi7 pentagonal bipyramids, and faces with two equivalent FeSi6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Nb–Si bond distances ranging from 2.61–2.80 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.29–2.41 Å. In the second Fe3+ site, Fe3+ is bonded to six Si4- atoms to form distorted FeSi6 octahedra that share corners with two equivalent NbSi7 pentagonal bipyramids, edges with two equivalent FeSi6 octahedra, and faces with two equivalent NbSi7 pentagonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.36–2.39 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Nb5+, two equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.46 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Nb5+, two equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.39 Å. In the third Si4- site, Si4- is bonded in a 6-coordinate geometry to two equivalent Nb5+ and four Fe3+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to five Nb5+ and four Fe3+ atoms. In the fifth Si4- site, Si4- is bonded in a 7-coordinate geometry to three Nb5+, three Fe3+, and one Si4- atom. The Si–Si bond length is 2.34 Å.
DOI: 10.17188/1752068
title: Materials Data on ThP2H2CO8 by Materials Project

description: Th(PO3)2CH2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four hydrogen peroxide;methane molecules and one Th(PO3)2 framework. In the Th(PO3)2 framework, Th4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Th–O bond distances ranging from 2.28–2.37 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom.
DOI: 10.17188/1752069
title: Materials Data on Hg by Materials Project

description: Hg is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two mercury molecules. Hg is bonded in a 12-coordinate geometry to atoms.
DOI: 10.17188/1752070
title: Materials Data on Li6RuN4 by Materials Project

description: Li6RuN4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with four equivalent RuN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.21 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent RuN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one RuN4 tetrahedra, and edges with four LiN4 tetrahedra. There are two shorter (2.10 Å) and two longer (2.15 Å) Li–N bond lengths. Ru6+ is bonded to four equivalent N3- atoms to form RuN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with four equivalent LiN4 tetrahedra. All Ru–N bond lengths are 1.89 Å. N3- is bonded to six Li1+ and one Ru6+ atom to form a mixture of distorted edge and corner-sharing NLi6Ru pentagonal bipyramids.
DOI: 10.17188/1752071
title: Materials Data on Rb2GaHgBr6 by Materials Project

description: Rb2HgGaBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All Rb–Br bond lengths are 3.92 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.92 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.63 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Hg1+, and one Ga3+ atom.
DOI: 10.17188/1752072
title: Materials Data on Li2HfN2 by Materials Project

description: Li2HfN2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with six equivalent HfN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three equivalent HfN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–57°. There are three shorter (2.08 Å) and one longer (2.18 Å) Li–N bond lengths. Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All Hf–N bond lengths are 2.23 Å. N3- is bonded to four equivalent Li1+ and three equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing NLi4Hf3 pentagonal bipyramids.
DOI: 10.17188/1752073
title: Materials Data on CsCrH18Br2N6(ClO4)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: 10.17188/1752074
title: Materials Data on La3In2(GaO4)3 by Materials Project

description: La3In2(GaO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.49 Å) and four longer (2.61 Å) La–O bond lengths. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All In–O bond lengths are 2.20 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.89 Å. O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one In3+, and one Ga3+ atom.
DOI: 10.17188/1752075
title: Materials Data on CoF2 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: 10.17188/1752076
title: Materials Data on FeOF 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: 10.17188/1752077
title: Materials Data on LaYPb2 by Materials Project

description: LaYPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaYPb2 ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Pb atoms. Both La–Pb bond lengths are 2.99 Å. Y is bonded in a linear geometry to two equivalent Pb atoms. Both Y–Pb bond lengths are 2.92 Å. Pb is bonded in a linear geometry to one La and one Y atom.
DOI: 10.17188/1752078
title: Materials Data on AsSe(BrF2)3 by Materials Project

description: AsSe(BrF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AsSe(BrF2)3 sheet oriented in the (1, 0, 0) direction. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with three equivalent SeBr3F3 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. Se2- is bonded to three Br1+ and three F1- atoms to form distorted SeBr3F3 octahedra that share corners with three equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are two shorter (2.31 Å) and one longer (2.32 Å) Se–Br bond lengths. There are a spread of Se–F bond distances ranging from 2.77–3.04 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se2- atom.
DOI: 10.17188/1752079
title: Materials Data on Sm2TlIn by Materials Project

description: Sm2TlIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent In atoms. All Sm–Tl bond lengths are 3.34 Å. All Sm–In bond lengths are 3.34 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. In is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.
DOI: 10.17188/1752081
title: Materials Data on RbSbWO6 by Materials Project

description: RbWSbO6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.50 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one W6+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one W6+, and one Sb5+ atom.
DOI: 10.17188/1752082
title: Materials Data on HfBO3 by Materials Project

description: HfBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded to twelve equivalent O atoms to form HfO12 cuboctahedra that share corners with twelve equivalent HfO12 cuboctahedra, faces with six equivalent HfO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Hf–O bond lengths are 2.42 Å. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent HfO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.71 Å. O is bonded to four equivalent Hf and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing OHf4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1752084
title: Materials Data on MnVGaCo by Materials Project

description: MnCoVGa is Tungsten-derived structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four Mn and four Co atoms. There are one shorter (2.43 Å) and three longer (2.47 Å) V–Mn bond lengths. There are three shorter (2.52 Å) and one longer (2.56 Å) V–Co bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Mn–Ga bond lengths are 2.50 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Mn–Ga bond lengths are 2.52 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Co–Ga bond lengths are 2.49 Å. Ga is bonded in a distorted body-centered cubic geometry to four Mn and four Co atoms.
DOI: 10.17188/1752086
title: Materials Data on LiLa4CoO8 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: 10.17188/1752087
title: Materials Data on Np3Cd by Materials Project

description: Np3Cd is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to eight Np and four equivalent Cd atoms to form NpNp8Cd4 cuboctahedra that share corners with twelve equivalent NpNp8Cd4 cuboctahedra, edges with eight equivalent CdNp12 cuboctahedra, edges with sixteen NpNp8Cd4 cuboctahedra, faces with four equivalent CdNp12 cuboctahedra, and faces with fourteen NpNp8Cd4 cuboctahedra. There are four shorter (3.22 Å) and four longer (3.26 Å) Np–Np bond lengths. All Np–Cd bond lengths are 3.26 Å. In the second Np site, Np is bonded to eight equivalent Np and four equivalent Cd atoms to form distorted NpNp8Cd4 cuboctahedra that share corners with four equivalent NpNp8Cd4 cuboctahedra, corners with eight equivalent CdNp12 cuboctahedra, edges with twenty-four NpNp8Cd4 cuboctahedra, faces with six equivalent CdNp12 cuboctahedra, and faces with twelve NpNp8Cd4 cuboctahedra. All Np–Cd bond lengths are 3.22 Å. Cd is bonded to twelve Np atoms to form CdNp12 cuboctahedra that share corners with four equivalent CdNp12 cuboctahedra, corners with eight equivalent NpNp8Cd4 cuboctahedra, edges with eight equivalent CdNp12 cuboctahedra, edges with sixteen equivalent NpNp8Cd4 cuboctahedra, faces with four equivalent CdNp12 cuboctahedra, and faces with fourteen NpNp8Cd4 cuboctahedra.
DOI: 10.17188/1752089
title: Materials Data on YInPd by Materials Project

description: YPdIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Pd and six equivalent In atoms. There are four shorter (3.03 Å) and one longer (3.20 Å) Y–Pd bond lengths. There are two shorter (3.20 Å) and four longer (3.38 Å) Y–In bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent In atoms. All Pd–In bond lengths are 2.78 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent In atoms. All Pd–In bond lengths are 2.93 Å. In is bonded in a 10-coordinate geometry to six equivalent Y and four Pd atoms.
DOI: 10.17188/1752090
title: Materials Data on Pr7Ir3 by Materials Project

description: Pr7Ir3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ir atoms. All Pr–Ir bond lengths are 2.91 Å. In the second Pr site, Pr is bonded in a distorted water-like geometry to two equivalent Ir atoms. Both Pr–Ir bond lengths are 2.94 Å. In the third Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ir atoms. There are one shorter (2.97 Å) and two longer (2.99 Å) Pr–Ir bond lengths. Ir is bonded in a 6-coordinate geometry to six Pr atoms.
DOI: 10.17188/1752091
title: Materials Data on Ba2AlTlCo2O7 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: 10.17188/1752092
title: Materials Data on Nb3Si2 by Materials Project

description: Nb3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Nb–Si bond lengths are 2.66 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.60 Å) and four longer (2.70 Å) Nb–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to eight Nb+2.67+ and one Si4- atom. The Si–Si bond length is 2.44 Å.
DOI: 10.17188/1752093
title: Materials Data on Na3(CoO2)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