cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748636
title: Materials Data on FeAsSe by Materials Project

description: FeAs(Se) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to three equivalent As1- and three equivalent Se2- atoms to form FeAs3Se3 octahedra that share corners with eight equivalent FeAs3Se3 octahedra, corners with three equivalent AsFe3Se tetrahedra, corners with three equivalent SeFe3As tetrahedra, and edges with two equivalent FeAs3Se3 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Fe–As bond distances ranging from 2.40–2.43 Å. There are two shorter (2.32 Å) and one longer (2.34 Å) Fe–Se bond lengths. As1- is bonded to three equivalent Fe3+ and one Se2- atom to form distorted AsFe3Se tetrahedra that share corners with three equivalent FeAs3Se3 octahedra, corners with four equivalent AsFe3Se tetrahedra, corners with nine equivalent SeFe3As tetrahedra, and an edgeedge with one AsFe3Se tetrahedra. The corner-sharing octahedra tilt angles range from 68–74°. The As–Se bond length is 2.55 Å. Se2- is bonded to three equivalent Fe3+ and one As1- atom to form distorted SeFe3As tetrahedra that share corners with three equivalent FeAs3Se3 octahedra, corners with four equivalent SeFe3As tetrahedra, corners with nine equivalent AsFe3Se tetrahedra, and an edgeedge with one SeFe3As tetrahedra. The corner-sharing octahedra tilt angles range from 76–79°.
DOI: 10.17188/1748638
title: Materials Data on Li2V3SnO8 by Materials Project

description: Li2V3SnO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are three shorter (2.01 Å) and one longer (2.22 Å) Li–O bond lengths. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four equivalent VO6 octahedra. There are two shorter (2.00 Å) and four longer (2.05 Å) V–O bond lengths. Sn2+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent VO6 octahedra. All Sn–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent V4+ atoms to form distorted OLiV3 tetrahedra that share corners with three equivalent OLiV3 tetrahedra, corners with nine equivalent OLiV2Sn trigonal pyramids, and edges with three equivalent OLiV2Sn trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent V4+, and one Sn2+ atom to form distorted OLiV2Sn trigonal pyramids that share corners with three equivalent OLiV3 tetrahedra, corners with nine equivalent OLiV2Sn trigonal pyramids, an edgeedge with one OLiV3 tetrahedra, and edges with two equivalent OLiV2Sn trigonal pyramids.
DOI: 10.17188/1748639
title: Materials Data on RbHgC3(NO)3 by Materials Project

description: RbHgC3(NO)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are two shorter (3.18 Å) and one longer (3.19 Å) Rb–N bond lengths. There are a spread of Rb–O bond distances ranging from 2.95–3.07 Å. Hg2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Hg–N bond distances ranging from 2.14–3.03 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.21 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three equivalent Hg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Hg2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Hg2+, and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C4+ atom.
DOI: 10.17188/1748640
title: Materials Data on Fe5O3F7 by Materials Project

description: Fe5O3F7 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are one shorter (1.95 Å) and one longer (2.05 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.06–2.20 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There is one shorter (1.90 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.05–2.19 Å. In the third Fe+2.60+ site, Fe+2.60+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. The Fe–O bond length is 1.96 Å. There are one shorter (2.09 Å) and four longer (2.16 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.60+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.60+ atoms.
DOI: 10.17188/1748641
title: Materials Data on LiIn(MoO4)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: 10.17188/1748642
title: Materials Data on RbAlFe2F2 by Materials Project

description: RbFe2AlF2 crystallizes in the tetragonal P4/mbm space group. The structure is two-dimensional and consists of two rubidium molecules and one Fe2AlF2 sheet oriented in the (0, 0, 1) direction. In the Fe2AlF2 sheet, Fe is bonded in a distorted linear geometry to two equivalent Al atoms. Both Fe–Al bond lengths are 2.47 Å. Al is bonded in a linear geometry to four equivalent Fe and two equivalent F atoms. Both Al–F bond lengths are 1.83 Å. F is bonded in a single-bond geometry to one Al atom.
DOI: 10.17188/1748643
title: Materials Data on TaVB4 by Materials Project

description: TaVB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ta3+ is bonded to twelve equivalent B+1.50- atoms to form TaB12 cuboctahedra that share edges with twelve equivalent VB12 cuboctahedra, faces with two equivalent VB12 cuboctahedra, and faces with six equivalent TaB12 cuboctahedra. All Ta–B bond lengths are 2.43 Å. V3+ is bonded to twelve equivalent B+1.50- atoms to form VB12 cuboctahedra that share edges with twelve equivalent TaB12 cuboctahedra, faces with two equivalent TaB12 cuboctahedra, and faces with six equivalent VB12 cuboctahedra. All V–B bond lengths are 2.32 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Ta3+, three equivalent V3+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.77 Å.
DOI: 10.17188/1748647
title: Materials Data on Mg3Pa by Materials Project

description: Mg3Pa is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Pa atoms to form distorted MgMg8Pa4 cuboctahedra that share corners with four equivalent PaMg12 cuboctahedra, corners with fourteen MgMg8Pa4 cuboctahedra, edges with six equivalent PaMg12 cuboctahedra, edges with twelve MgMg8Pa4 cuboctahedra, faces with four equivalent PaMg12 cuboctahedra, and faces with sixteen MgMg8Pa4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.37 Å. There are two shorter (3.23 Å) and two longer (3.31 Å) Mg–Pa bond lengths. In the second Mg site, Mg is bonded to eight equivalent Mg and four equivalent Pa atoms to form distorted MgMg8Pa4 cuboctahedra that share corners with four equivalent PaMg12 cuboctahedra, corners with fourteen MgMg8Pa4 cuboctahedra, edges with six equivalent PaMg12 cuboctahedra, edges with twelve equivalent MgMg8Pa4 cuboctahedra, faces with four equivalent PaMg12 cuboctahedra, and faces with sixteen MgMg8Pa4 cuboctahedra. There are two shorter (3.23 Å) and two longer (3.31 Å) Mg–Pa bond lengths. Pa is bonded to twelve Mg atoms to form PaMg12 cuboctahedra that share corners with six equivalent PaMg12 cuboctahedra, corners with twelve MgMg8Pa4 cuboctahedra, edges with eighteen MgMg8Pa4 cuboctahedra, faces with eight equivalent PaMg12 cuboctahedra, and faces with twelve MgMg8Pa4 cuboctahedra.
DOI: 10.17188/1748648
title: Materials Data on La5Pb3Se by Materials Project

description: La5Pb3Se crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent Pb and two equivalent Se atoms. There are a spread of La–Pb bond distances ranging from 3.39–3.88 Å. Both La–Se bond lengths are 3.02 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.49 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms. Se is bonded to six equivalent La atoms to form face-sharing SeLa6 octahedra.
DOI: 10.17188/1748649
title: Materials Data on Rb2YAgCl6 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: 10.17188/1748650
title: Materials Data on Ho2CdPd2 by Materials Project

description: Ho2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.85 Å) and four longer (3.01 Å) Ho–Pd bond lengths. All Ho–Cd bond lengths are 3.40 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Ho, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.77 Å. Both Pd–Cd bond lengths are 3.04 Å. Cd is bonded to eight equivalent Ho and four equivalent Pd atoms to form a mixture of face and corner-sharing CdHo8Pd4 cuboctahedra.
DOI: 10.17188/1748653
title: Materials Data on UIrO3 by Materials Project

description: UIrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U3+ is bonded to twelve equivalent O2- atoms to form UO12 cuboctahedra that share corners with twelve equivalent UO12 cuboctahedra, faces with six equivalent UO12 cuboctahedra, and faces with eight equivalent IrO6 octahedra. All U–O bond lengths are 2.84 Å. Ir3+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent UO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent U3+ and two equivalent Ir3+ atoms.
DOI: 10.17188/1748655
title: Materials Data on Li2VSiCO7 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: 10.17188/1748657
title: Materials Data on NaYbCu2F8 by Materials Project

description: NaYbCu2F8 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.41 Å. Yb3+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Yb–F bond lengths are 2.32 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.85 Å. F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Yb3+, and one Cu2+ atom.
DOI: 10.17188/1748658
title: Materials Data on YSbRh2 by Materials Project

description: YRh2Sb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YRh2Sb ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Rh atoms. Both Y–Rh bond lengths are 2.33 Å. Rh is bonded in a linear geometry to one Y and one Sb atom. The Rh–Sb bond length is 2.46 Å. Sb is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1748659
title: Materials Data on Pr5Ge3C by Materials Project

description: Pr5Ge3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Pr–Ge bond lengths are 3.20 Å. In the second Pr site, Pr is bonded in a 2-coordinate geometry to five equivalent Ge and two equivalent C atoms. There are a spread of Pr–Ge bond distances ranging from 3.17–3.81 Å. Both Pr–C bond lengths are 2.62 Å. Ge is bonded in a 9-coordinate geometry to nine Pr atoms. C is bonded to six equivalent Pr atoms to form face-sharing CPr6 octahedra.
DOI: 10.17188/1748660
title: Materials Data on AlSb2(SeCl2)2 by Materials Project

description: AlSb2(SeCl2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one AlSb2(SeCl2)2 ribbon oriented in the (0, -1, 1) direction. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.18 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.17 Å. There are four inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded in a T-shaped geometry to two equivalent Se+1.50- and one Cl1- atom. There are one shorter (2.66 Å) and one longer (2.71 Å) Sb–Se bond lengths. The Sb–Cl bond length is 3.13 Å. In the second Sb2+ site, Sb2+ is bonded in a distorted rectangular see-saw-like geometry to four Se+1.50- atoms. There are a spread of Sb–Se bond distances ranging from 2.65–3.12 Å. In the third Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to two Se+1.50- and one Cl1- atom. There are one shorter (2.66 Å) and one longer (2.69 Å) Sb–Se bond lengths. The Sb–Cl bond length is 3.18 Å. In the fourth Sb2+ site, Sb2+ is bonded in a distorted rectangular see-saw-like geometry to four Se+1.50- atoms. There are a spread of Sb–Se bond distances ranging from 2.64–3.08 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the third Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the fourth Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to three Sb2+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Sb2+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Sb2+ atom.
DOI: 10.17188/1748661
title: Materials Data on BePRu2 by Materials Project

description: BeRu2P crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeRu2P ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Ru atoms. Both Be–Ru bond lengths are 2.35 Å. Ru is bonded in a linear geometry to one Be and one P atom. The Ru–P bond length is 2.08 Å. P is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1748662
title: Materials Data on LiVF4 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: 10.17188/1748663
title: Materials Data on NaNO3 by Materials Project

description: NaNO3 is Calcite-like structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted corner-sharing NaO6 pentagonal pyramids. All Na–O bond lengths are 2.45 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one N5+ atom.
DOI: 10.17188/1748665
title: Materials Data on LiVF5 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: 10.17188/1748666
title: Materials Data on TaBe4Mo by Materials Project

description: Be4TaMo crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to six equivalent Be and six equivalent Mo atoms to form BeBe6Mo6 cuboctahedra that share corners with twelve equivalent BeTa3Be6Mo3 cuboctahedra, edges with six equivalent BeBe6Mo6 cuboctahedra, and faces with twenty BeTa6Be6 cuboctahedra. All Be–Be bond lengths are 2.27 Å. All Be–Mo bond lengths are 2.66 Å. In the second Be site, Be is bonded to six equivalent Be and six equivalent Ta atoms to form BeTa6Be6 cuboctahedra that share corners with twelve equivalent BeTa3Be6Mo3 cuboctahedra, edges with six equivalent BeTa6Be6 cuboctahedra, and faces with twenty BeBe6Mo6 cuboctahedra. All Be–Be bond lengths are 2.31 Å. All Be–Ta bond lengths are 2.68 Å. In the third Be site, Be is bonded to six Be, three equivalent Ta, and three equivalent Mo atoms to form BeTa3Be6Mo3 cuboctahedra that share corners with eighteen BeBe6Mo6 cuboctahedra, edges with six equivalent BeTa3Be6Mo3 cuboctahedra, and faces with eighteen BeBe6Mo6 cuboctahedra. There are two shorter (2.22 Å) and two longer (2.33 Å) Be–Be bond lengths. There are two shorter (2.64 Å) and one longer (2.72 Å) Be–Ta bond lengths. There are one shorter (2.61 Å) and two longer (2.66 Å) Be–Mo bond lengths. Ta is bonded in a 1-coordinate geometry to twelve Be, three equivalent Ta, and one Mo atom. All Ta–Ta bond lengths are 2.83 Å. The Ta–Mo bond length is 2.72 Å. Mo is bonded in a 10-coordinate geometry to twelve Be and one Ta atom.
DOI: 10.17188/1748667
title: Materials Data on Ba6Br2N3Cl by Materials Project

description: Ba6N3Br2Cl is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three N3-, two equivalent Br1-, and one Cl1- atom to form a mixture of distorted edge and corner-sharing BaBr2N3Cl octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.83 Å) and one longer (2.85 Å) Ba–N bond lengths. Both Ba–Br bond lengths are 3.45 Å. The Ba–Cl bond length is 3.44 Å. In the second Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Br bond lengths are 3.46 Å. In the third Ba2+ site, Ba2+ is bonded to three N3-, one Br1-, and two equivalent Cl1- atoms to form distorted BaBrN3Cl2 octahedra that share corners with six BaBr3N3 octahedra and edges with twelve BaBr2N3Cl octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.83 Å) and two longer (2.85 Å) Ba–N bond lengths. The Ba–Br bond length is 3.45 Å. Both Ba–Cl bond lengths are 3.44 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the second N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.
DOI: 10.17188/1748668
title: Materials Data on Si2SbO6 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