cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1316867
title: Materials Data on Rb2NaPbF6 by Materials Project

description: Rb2NaPbF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent F atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent PbF6 octahedra. All Rb–F bond lengths are 3.23 Å. Na is bonded to six equivalent F atoms to form NaF6 octahedra that share corners with six equivalent PbF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.30 Å. Pb is bonded to six equivalent F atoms to form PbF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–F bond lengths are 2.26 Å. F is bonded in a distorted linear geometry to four equivalent Rb, one Na, and one Pb atom.
DOI: 10.17188/1316868
title: Materials Data on Cs2CaSnCl6 by Materials Project

description: Cs2CaSnCl6 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 CaCl6 octahedra, and faces with four equivalent SnCl6 octahedra. All Cs–Cl bond lengths are 3.93 Å. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent SnCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Cl bond lengths are 2.73 Å. Sn2+ is bonded to six equivalent Cl1- atoms to form SnCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Cl bond lengths are 2.83 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ca2+, and one Sn2+ atom.
DOI: 10.17188/1316869
title: Materials Data on Cs2NaInCl6 by Materials Project

description: Cs2NaInCl6 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 InCl6 octahedra. All Cs–Cl bond lengths are 3.80 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent InCl6 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. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 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 In–Cl bond lengths are 2.56 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one In3+ atom.
DOI: 10.17188/1316870
title: Materials Data on Cs2NaCaF6 by Materials Project

description: Cs2NaCaF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent CaF6 octahedra. All Cs–F bond lengths are 3.27 Å. Na is bonded to six equivalent F atoms to form NaF6 octahedra that share corners with six equivalent CaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.35 Å. Ca is bonded to six equivalent F atoms to form CaF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–F bond lengths are 2.27 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one Na, and one Ca atom.
DOI: 10.17188/1316871
title: Materials Data on Rb2BrCl6F by Materials Project

description: Rb2BrCl6F 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 Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent BrCl6 octahedra, and faces with four equivalent FCl6 octahedra. All Rb–Cl bond lengths are 3.63 Å. Br5+ is bonded to six equivalent Cl1- atoms to form BrCl6 octahedra that share corners with six equivalent FCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Br–Cl bond lengths are 2.47 Å. Cl1- is bonded to four equivalent Rb1+, one Br5+, and one F1- atom to form a mixture of distorted edge, corner, and face-sharing ClRb4BrF octahedra. The corner-sharing octahedra tilt angles range from 0–60°. The Cl–F bond length is 2.65 Å. F1- is bonded to six equivalent Cl1- atoms to form FCl6 octahedra that share corners with six equivalent BrCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1316872
title: Materials Data on Cs2NaSrF6 by Materials Project

description: Cs2NaSrF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent SrF6 octahedra. All Cs–F bond lengths are 3.34 Å. Na is bonded to six equivalent F atoms to form NaF6 octahedra that share corners with six equivalent SrF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.32 Å. Sr is bonded to six equivalent F atoms to form SrF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–F bond lengths are 2.40 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one Na, and one Sr atom.
DOI: 10.17188/1316873
title: Materials Data on Cs2AlTlH6 by Materials Project

description: Cs2AlH6Tl crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four thallium molecules and one Cs2AlH6 framework. In the Cs2AlH6 framework, Cs1+ is bonded to twelve equivalent H1- atoms to form distorted CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, and faces with four equivalent AlH6 octahedra. All Cs–H bond lengths are 3.18 Å. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share faces with eight equivalent CsH12 cuboctahedra. All Al–H bond lengths are 1.80 Å. H1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Al3+ atom.
DOI: 10.17188/1316874
title: Materials Data on YWN3 by Materials Project

description: YWN3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. There are three shorter (2.37 Å) and three longer (2.50 Å) Y–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 30°. There are three shorter (1.90 Å) and three longer (2.22 Å) W–N bond lengths. N3- is bonded to two equivalent Y3+ and two equivalent W6+ atoms to form a mixture of distorted edge and corner-sharing NY2W2 tetrahedra.
DOI: 10.17188/1316875
title: Materials Data on LiTl2GaF6 by Materials Project

description: LiTl2GaF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.24 Å. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent GaF6 octahedra. All Tl–F bond lengths are 2.96 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.95 Å. F1- is bonded in a distorted linear geometry to one Li1+, four equivalent Tl1+, and one Ga3+ atom.
DOI: 10.17188/1316876
title: Materials Data on Rb2NaInF6 by Materials Project

description: Rb2NaInF6 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 NaF6 octahedra, and faces with four equivalent InF6 octahedra. All Rb–F bond lengths are 3.13 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 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 Na–F bond lengths are 2.32 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent NaF6 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 four equivalent Rb1+, one Na1+, and one In3+ atom.
DOI: 10.17188/1316877
title: Materials Data on Rb2LiTlCl6 by Materials Project

description: Rb2LiTlCl6 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 Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent TlCl6 octahedra. All Rb–Cl bond lengths are 3.70 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.60 Å. Tl3+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.62 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Li1+, and one Tl3+ atom.
DOI: 10.17188/1316878
title: Materials Data on Cs2KNF6 by Materials Project

description: Cs2KNF6 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 distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent NF6 octahedra. All Cs–F bond lengths are 3.20 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent NF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.63 Å. N3+ is bonded to six equivalent F1- atoms to form NF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All N–F bond lengths are 1.85 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one N3+ atom.
DOI: 10.17188/1316879
title: Materials Data on LaReN3 by Materials Project

description: LaReN3 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 ReN6 octahedra. There are a spread of La–N bond distances ranging from 2.59–3.03 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 12°. All Re–N bond lengths are 1.99 Å. N3- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Re6+ atoms.
DOI: 10.17188/1316880
title: Materials Data on Ca6Pb2SeN by Materials Project

description: Ca6Pb2NSe is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted linear geometry to four equivalent Pb, one N, and one Se atom. All Ca–Pb bond lengths are 3.69 Å. The Ca–N bond length is 2.40 Å. The Ca–Se bond length is 2.80 Å. Pb is bonded to twelve equivalent Ca atoms to form PbCa12 cuboctahedra that share corners with twelve equivalent PbCa12 cuboctahedra, faces with six equivalent PbCa12 cuboctahedra, faces with four equivalent NCa6 octahedra, and faces with four equivalent SeCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent SeCa6 octahedra and faces with eight equivalent PbCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Se is bonded to six equivalent Ca atoms to form SeCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent PbCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1316881
title: Materials Data on Rb2LiInCl6 by Materials Project

description: Rb2LiInCl6 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 Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Rb–Cl bond lengths are 3.65 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.61 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.55 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Li1+, and one In3+ atom.
DOI: 10.17188/1316882
title: Materials Data on Ca6Sn2NO by Materials Project

description: Ca6Sn2NO is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a linear geometry to four equivalent Sn, one N, and one O atom. All Ca–Sn bond lengths are 3.45 Å. The Ca–N bond length is 2.42 Å. The Ca–O bond length is 2.46 Å. Sn is bonded to twelve equivalent Ca atoms to form SnCa12 cuboctahedra that share corners with twelve equivalent SnCa12 cuboctahedra, faces with six equivalent SnCa12 cuboctahedra, faces with four equivalent NCa6 octahedra, and faces with four equivalent OCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent OCa6 octahedra and faces with eight equivalent SnCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. O is bonded to six equivalent Ca atoms to form OCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent SnCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1316883
title: Materials Data on Cs2KPbF6 by Materials Project

description: Cs2KPbF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent PbF6 octahedra. All Cs–F bond lengths are 3.44 Å. K is bonded to six equivalent F atoms to form KF6 octahedra that share corners with six equivalent PbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.59 Å. Pb is bonded to six equivalent F atoms to form PbF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–F bond lengths are 2.27 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one K, and one Pb atom.
DOI: 10.17188/1316884
title: Materials Data on SrTcN3 by Materials Project

description: SrTcN3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of Sr–N bond distances ranging from 2.65–3.18 Å. Tc7+ is bonded to four N3- atoms to form corner-sharing TcN4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.96 Å) Tc–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent Sr2+, one Tc7+, and one N3- atom. The N–N bond length is 1.27 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Tc7+ atoms.
DOI: 10.17188/1316885
title: Materials Data on K2SBrCl6 by Materials Project

description: K2SCl6Br crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrobromic acid molecules and one K2SCl6 framework. In the K2SCl6 framework, K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with four equivalent SCl6 octahedra. All K–Cl bond lengths are 3.76 Å. S1- is bonded to six equivalent Cl1- atoms to form SCl6 octahedra that share faces with eight equivalent KCl12 cuboctahedra. All S–Cl bond lengths are 2.33 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one S1- atom.
DOI: 10.17188/1316886
title: Materials Data on LaOsN3 by Materials Project

description: LaOsN3 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 OsN6 octahedra. There are a spread of La–N bond distances ranging from 2.55–3.04 Å. Os6+ is bonded to six equivalent N3- atoms to form OsN6 octahedra that share corners with six equivalent OsN6 octahedra and faces with eight equivalent LaN12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. All Os–N bond lengths are 1.99 Å. N3- is bonded in a 5-coordinate geometry to four equivalent La3+ and two equivalent Os6+ atoms.
DOI: 10.17188/1316887
title: Materials Data on LaMnN3 by Materials Project

description: LaMnN3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of La–N bond distances ranging from 2.57–2.71 Å. Mn7+ is bonded to four N3- atoms to form edge-sharing MnN4 tetrahedra. There is three shorter (1.84 Å) and one longer (1.88 Å) Mn–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent La2+ and one Mn7+ atom. In the second N3- site, N3- is bonded to three equivalent La2+ and two equivalent Mn7+ atoms to form a mixture of distorted edge and corner-sharing NLa3Mn2 trigonal bipyramids.
DOI: 10.17188/1316888
title: Materials Data on Ca6Sn2NF by Materials Project

description: Ca6Sn2NF is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a linear geometry to four equivalent Sn, one N, and one F atom. All Ca–Sn bond lengths are 3.48 Å. The Ca–N bond length is 2.37 Å. The Ca–F bond length is 2.55 Å. Sn is bonded to twelve equivalent Ca atoms to form SnCa12 cuboctahedra that share corners with twelve equivalent SnCa12 cuboctahedra, faces with six equivalent SnCa12 cuboctahedra, faces with four equivalent NCa6 octahedra, and faces with four equivalent FCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent FCa6 octahedra and faces with eight equivalent SnCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. F is bonded to six equivalent Ca atoms to form FCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent SnCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1316889
title: Materials Data on K2BrCl6F by Materials Project

description: K2BrCl6F is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent BrCl6 octahedra, and faces with four equivalent FCl6 octahedra. All K–Cl bond lengths are 3.58 Å. Br5+ is bonded to six equivalent Cl1- atoms to form BrCl6 octahedra that share corners with six equivalent FCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Br–Cl bond lengths are 2.46 Å. Cl1- is bonded to four equivalent K1+, one Br5+, and one F1- atom to form a mixture of distorted face, edge, and corner-sharing ClK4BrF octahedra. The corner-sharing octahedra tilt angles range from 0–60°. The Cl–F bond length is 2.60 Å. F1- is bonded to six equivalent Cl1- atoms to form FCl6 octahedra that share corners with six equivalent BrCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.