cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1316890
title: Materials Data on Sr6Sn2NF by Materials Project

description: Sr6Sn2NF is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a linear geometry to four equivalent Sn, one N, and one F atom. All Sr–Sn bond lengths are 3.72 Å. The Sr–N bond length is 2.54 Å. The Sr–F bond length is 2.72 Å. Sn is bonded to twelve equivalent Sr atoms to form SnSr12 cuboctahedra that share corners with twelve equivalent SnSr12 cuboctahedra, faces with six equivalent SnSr12 cuboctahedra, faces with four equivalent NSr6 octahedra, and faces with four equivalent FSr6 octahedra. N is bonded to six equivalent Sr atoms to form NSr6 octahedra that share corners with six equivalent FSr6 octahedra and faces with eight equivalent SnSr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. F is bonded to six equivalent Sr atoms to form FSr6 octahedra that share corners with six equivalent NSr6 octahedra and faces with eight equivalent SnSr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1316891
title: Materials Data on LaTcN3 by Materials Project

description: LaTcN3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent N3- atoms to form distorted LaN12 cuboctahedra that share corners with twelve equivalent LaN12 cuboctahedra, faces with six equivalent LaN12 cuboctahedra, and faces with eight equivalent TcN6 octahedra. There are a spread of La–N bond distances ranging from 2.55–3.07 Å. Tc6+ is bonded to six equivalent N3- atoms to form TcN6 octahedra that share corners with six equivalent TcN6 octahedra and faces with eight equivalent LaN12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. All Tc–N bond lengths are 2.00 Å. N3- is bonded in a 5-coordinate geometry to four equivalent La3+ and two equivalent Tc6+ atoms.
DOI: 10.17188/1316892
title: Materials Data on Cs2NaGaH6 by Materials Project

description: Cs2NaGaH6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent H1- atoms to form CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, faces with four equivalent NaH6 octahedra, and faces with four equivalent GaH6 octahedra. All Cs–H bond lengths are 3.06 Å. Na1+ is bonded to six equivalent H1- atoms to form NaH6 octahedra that share corners with six equivalent GaH6 octahedra and faces with eight equivalent CsH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–H bond lengths are 2.50 Å. Ga3+ is bonded to six equivalent H1- atoms to form GaH6 octahedra that share corners with six equivalent NaH6 octahedra and faces with eight equivalent CsH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–H bond lengths are 1.81 Å. H1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Ga3+ atom.
DOI: 10.17188/1316893
title: Materials Data on CsRb2InF6 by Materials Project

description: CsRb2InF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.79 Å. 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 CsF6 octahedra, and faces with four equivalent InF6 octahedra. All Rb–F bond lengths are 3.48 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to one Cs1+, four equivalent Rb1+, and one In3+ atom.
DOI: 10.17188/1316894
title: Materials Data on LaWN3 by Materials Project

description: LaWN3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to nine equivalent N3- atoms. There are three shorter (2.59 Å) and six longer (2.87 Å) La–N bond lengths. W6+ is bonded to six equivalent N3- atoms to form distorted corner-sharing WN6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three shorter (1.89 Å) and three longer (2.19 Å) W–N bond lengths. N3- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent W6+ atoms.
DOI: 10.17188/1316895
title: Materials Data on LaReN3 by Materials Project

description: LaReN3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent N3- atoms to form LaN12 cuboctahedra that share corners with twelve equivalent LaN12 cuboctahedra, faces with six equivalent LaN12 cuboctahedra, and faces with eight equivalent ReN6 octahedra. All La–N bond lengths are 2.81 Å. Re6+ is bonded to six equivalent N3- atoms to form ReN6 octahedra that share corners with six equivalent ReN6 octahedra and faces with eight equivalent LaN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–N bond lengths are 1.98 Å. N3- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Re6+ atoms.
DOI: 10.17188/1316896
title: Materials Data on LaMoN3 by Materials Project

description: LaMoN3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of La–N bond distances ranging from 2.45–3.03 Å. Mo6+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing MoN5 trigonal bipyramids. There are a spread of Mo–N bond distances ranging from 1.80–2.12 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Mo6+ atom. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one La3+ and three equivalent Mo6+ atoms. In the third N3- site, N3- is bonded to three equivalent La3+ and one Mo6+ atom to form corner-sharing NLa3Mo tetrahedra.
DOI: 10.17188/1316897
title: Materials Data on YMoN3 by Materials Project

description: YMoN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six N3- atoms to form YN6 octahedra that share corners with six equivalent MoN4 tetrahedra, edges with two equivalent YN6 octahedra, and edges with three equivalent YN6 pentagonal pyramids. There are a spread of Y–N bond distances ranging from 2.31–2.46 Å. In the second Y3+ site, Y3+ is bonded to six N3- atoms to form distorted YN6 pentagonal pyramids that share corners with four equivalent MoN4 tetrahedra, edges with three equivalent YN6 octahedra, and edges with two equivalent MoN4 tetrahedra. There are a spread of Y–N bond distances ranging from 2.35–2.49 Å. Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with three equivalent YN6 octahedra, corners with two equivalent YN6 pentagonal pyramids, corners with two equivalent MoN4 tetrahedra, and an edgeedge with one YN6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–67°. There are a spread of Mo–N bond distances ranging from 1.78–1.96 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three Y3+ and one Mo6+ atom to form a mixture of distorted corner and edge-sharing NY3Mo tetrahedra. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Mo6+ atoms. In the third N3- site, N3- is bonded in a distorted T-shaped geometry to two Y3+ and one Mo6+ atom.
DOI: 10.17188/1316898
title: Materials Data on Cs2RbInF6 by Materials Project

description: Cs2RbInF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent InF6 octahedra. All Cs–F bond lengths are 3.42 Å. Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.70 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one In3+ atom.
DOI: 10.17188/1316899
title: Materials Data on CaReN3 by Materials Project

description: CaReN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with six equivalent ReN4 tetrahedra, edges with two equivalent CaN6 octahedra, and edges with three equivalent CaN6 pentagonal pyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.52 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 pentagonal pyramids that share corners with four equivalent ReN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with two equivalent ReN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.45–2.59 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with three equivalent CaN6 octahedra, corners with two equivalent CaN6 pentagonal pyramids, corners with two equivalent ReN4 tetrahedra, and an edgeedge with one CaN6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 30–67°. There are a spread of Re–N bond distances ranging from 1.75–1.91 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Re7+ atoms. In the second N3- site, N3- is bonded to three Ca2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing NCa3Re tetrahedra. In the third N3- site, N3- is bonded in a distorted T-shaped geometry to two Ca2+ and one Re7+ atom.
DOI: 10.17188/1316900
title: Materials Data on LaOsN3 by Materials Project

description: LaOsN3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of La–N bond distances ranging from 2.55–3.12 Å. Os6+ is bonded to six N3- atoms to form corner-sharing OsN6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There is four shorter (1.99 Å) and two longer (2.00 Å) Os–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four equivalent La3+ and two equivalent Os6+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Os6+ atoms.
DOI: 10.17188/1316901
title: Materials Data on Cs2NaAsCl6 by Materials Project

description: Cs2NaAsCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All Cs–Cl bond lengths are 3.78 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.82 Å. As3+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.52 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one As3+ atom.
DOI: 10.17188/1316902
title: Materials Data on YWN3 by Materials Project

description: YWN3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y3+ is bonded to seven N3- atoms to form distorted YN7 pentagonal bipyramids that share corners with six equivalent WN4 tetrahedra, edges with six equivalent YN7 pentagonal bipyramids, and an edgeedge with one WN4 tetrahedra. There are a spread of Y–N bond distances ranging from 2.40–2.50 Å. W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with six equivalent YN7 pentagonal bipyramids, corners with two equivalent WN4 tetrahedra, and an edgeedge with one YN7 pentagonal bipyramid. There is two shorter (1.84 Å) and two longer (1.95 Å) W–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Y3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing NY3W tetrahedra. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Y3+ and two equivalent W6+ atoms.
DOI: 10.17188/1316903
title: Materials Data on Cs2NaInH6 by Materials Project

description: Cs2NaInH6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent H+0.67- atoms to form CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, faces with four equivalent NaH6 octahedra, and faces with four equivalent InH6 octahedra. All Cs–H bond lengths are 3.16 Å. Na1+ is bonded to six equivalent H+0.67- atoms to form NaH6 octahedra that share corners with six equivalent InH6 octahedra and faces with eight equivalent CsH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–H bond lengths are 2.46 Å. In1+ is bonded to six equivalent H+0.67- atoms to form InH6 octahedra that share corners with six equivalent NaH6 octahedra and faces with eight equivalent CsH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–H bond lengths are 2.00 Å. H+0.67- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one In1+ atom.
DOI: 10.17188/1316904
title: Materials Data on YReN3 by Materials Project

description: YReN3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Y3+ is bonded in a 3-coordinate geometry to nine equivalent N3- atoms. There are three shorter (2.35 Å) and six longer (2.77 Å) Y–N bond lengths. Re6+ is bonded to six equivalent N3- atoms to form corner-sharing ReN6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Re–N bond lengths are 1.99 Å. N3- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Re6+ atoms.
DOI: 10.17188/1316905
title: Materials Data on LaCrN3 by Materials Project

description: LaCrN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.50–2.89 Å. In the second La3+ site, La3+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with six equivalent CrN4 tetrahedra and edges with two equivalent LaN6 octahedra. There are a spread of La–N bond distances ranging from 2.42–2.59 Å. Cr6+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with three equivalent LaN6 octahedra and corners with two equivalent CrN4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–73°. There are a spread of Cr–N bond distances ranging from 1.65–1.87 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three La3+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two La3+ and one Cr6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Cr6+ atoms.
DOI: 10.17188/1316906
title: Materials Data on TiPN3 by Materials Project

description: TiPN3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ti4+ is bonded to five N3- atoms to form distorted TiN5 square pyramids that share corners with six equivalent PN4 tetrahedra and edges with two equivalent TiN5 square pyramids. There are four shorter (1.98 Å) and one longer (2.02 Å) Ti–N bond lengths. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with six equivalent TiN5 square pyramids and corners with two equivalent PN4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.71 Å) P–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one P5+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent P5+ atoms.
DOI: 10.17188/1316907
title: Materials Data on LaReN3 by Materials Project

description: LaReN3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of La–N bond distances ranging from 2.37–2.92 Å. Re6+ is bonded to five N3- atoms to form distorted edge-sharing ReN5 trigonal bipyramids. There are a spread of Re–N bond distances ranging from 1.76–2.06 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent La3+ and one Re6+ atom. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Re6+ atoms. In the third N3- site, N3- is bonded to two equivalent La3+ and two equivalent Re6+ atoms to form a mixture of distorted corner and edge-sharing NLa2Re2 trigonal pyramids.
DOI: 10.17188/1316908
title: Materials Data on YWN3 by Materials Project

description: YWN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six N3- atoms to form distorted YN6 pentagonal pyramids that share corners with four equivalent WN4 tetrahedra, edges with three equivalent YN6 octahedra, and edges with two equivalent WN4 tetrahedra. There are a spread of Y–N bond distances ranging from 2.34–2.50 Å. In the second Y3+ site, Y3+ is bonded to six N3- atoms to form YN6 octahedra that share corners with six equivalent WN4 tetrahedra, edges with two equivalent YN6 octahedra, and edges with three equivalent YN6 pentagonal pyramids. There are a spread of Y–N bond distances ranging from 2.30–2.48 Å. W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with three equivalent YN6 octahedra, corners with two equivalent YN6 pentagonal pyramids, corners with two equivalent WN4 tetrahedra, and an edgeedge with one YN6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–67°. There are a spread of W–N bond distances ranging from 1.80–1.95 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to two Y3+ and one W6+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent W6+ atoms. In the third N3- site, N3- is bonded to three Y3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing NY3W tetrahedra.
DOI: 10.17188/1316909
title: Materials Data on CaWN3 by Materials Project

description: CaWN3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to seven N+2.67- atoms to form distorted CaN7 pentagonal bipyramids that share corners with five equivalent WN5 trigonal bipyramids, edges with two equivalent CaN7 pentagonal bipyramids, edges with two equivalent WN5 trigonal bipyramids, and faces with three equivalent CaN7 pentagonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.34–2.69 Å. W6+ is bonded to five N+2.67- atoms to form distorted WN5 trigonal bipyramids that share corners with five equivalent CaN7 pentagonal bipyramids, corners with two equivalent WN5 trigonal bipyramids, edges with two equivalent CaN7 pentagonal bipyramids, and edges with two equivalent WN5 trigonal bipyramids. There are a spread of W–N bond distances ranging from 1.80–2.12 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one W6+ atom. In the second N+2.67- site, N+2.67- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one W6+, and one N+2.67- atom. The N–N bond length is 1.33 Å. In the third N+2.67- site, N+2.67- is bonded to one Ca2+ and three equivalent W6+ atoms to form a mixture of distorted edge and corner-sharing NCaW3 tetrahedra.
DOI: 10.17188/1316910
title: Materials Data on YWN3 by Materials Project

description: YWN3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Y3+ is bonded to six N3- atoms to form a mixture of distorted corner and edge-sharing YN6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Y–N bond distances ranging from 2.31–2.61 Å. W6+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of W–N bond distances ranging from 1.82–2.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Y3+ and one W6+ atom to form distorted NY3W tetrahedra that share corners with six equivalent NY3W tetrahedra, corners with two equivalent NYW3 trigonal pyramids, and edges with two equivalent NYW3 trigonal pyramids. In the second N3- site, N3- is bonded to one Y3+ and three equivalent W6+ atoms to form distorted NYW3 trigonal pyramids that share corners with two equivalent NY3W tetrahedra, corners with two equivalent NYW3 trigonal pyramids, edges with two equivalent NY3W tetrahedra, and edges with two equivalent NYW3 trigonal pyramids. In the third N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Y3+ and one W6+ atom.
DOI: 10.17188/1316911
title: Materials Data on Cs2RbGaF6 by Materials Project

description: Cs2RbGaF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent GaF6 octahedra. All Cs–F bond lengths are 3.32 Å. Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.73 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.94 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Rb1+, and one Ga3+ atom.