cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1316822
title: Materials Data on Rb2NaAsF6 by Materials Project

description: Rb2NaAsF6 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 AsF6 octahedra. All Rb–F bond lengths are 3.12 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AsF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.33 Å. As3+ is bonded to six equivalent F1- atoms to form AsF6 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 As–F bond lengths are 2.08 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one As3+ atom.
DOI: 10.17188/1316823
title: Materials Data on LaWN3 by Materials Project

description: LaWN3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to six equivalent N3- atoms. There are three shorter (2.56 Å) and three longer (2.65 Å) La–N bond lengths. W6+ is bonded to six equivalent N3- atoms to form corner-sharing WN6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (1.90 Å) and three longer (2.20 Å) W–N bond lengths. N3- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent W6+ atoms.
DOI: 10.17188/1316824
title: Materials Data on Cs2RbPbF6 by Materials Project

description: Cs2RbPbF6 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 RbF6 octahedra, and faces with four equivalent PbF6 octahedra. All Cs–F bond lengths are 3.52 Å. Rb is bonded to six equivalent F atoms to form RbF6 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 Rb–F bond lengths are 2.70 Å. Pb is bonded to six equivalent F atoms to form PbF6 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 Pb–F bond lengths are 2.27 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one Rb, and one Pb atom.
DOI: 10.17188/1316825
title: Materials Data on Cs2KTlF6 by Materials Project

description: Cs2KTlF6 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 KF6 octahedra, and faces with four equivalent TlF6 octahedra. All Cs–F bond lengths are 3.39 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.58 Å. Tl3+ is bonded to six equivalent F1- atoms to form TlF6 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 Tl–F bond lengths are 2.20 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Tl3+ atom.
DOI: 10.17188/1316826
title: Materials Data on Cs2NaNF6 by Materials Project

description: Cs2NaNF6 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 NaF6 octahedra, and faces with four equivalent NF6 octahedra. All Cs–F bond lengths are 3.09 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 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 Na–F bond lengths are 2.48 Å. N3+ is bonded to six equivalent F1- atoms to form NF6 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 N–F bond lengths are 1.87 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one N3+ atom.
DOI: 10.17188/1316827
title: Materials Data on Rb2AlInH6 by Materials Project

description: Rb2AlH6In crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four indium molecules and one Rb2AlH6 framework. In the Rb2AlH6 framework, Rb1+ is bonded to twelve equivalent H1- atoms to form RbH12 cuboctahedra that share corners with twelve equivalent RbH12 cuboctahedra, faces with six equivalent RbH12 cuboctahedra, and faces with four equivalent AlH6 octahedra. All Rb–H bond lengths are 3.08 Å. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share faces with eight equivalent RbH12 cuboctahedra. All Al–H bond lengths are 1.79 Å. H1- is bonded in a single-bond geometry to four equivalent Rb1+ and one Al3+ atom.
DOI: 10.17188/1316828
title: Materials Data on KRb2InCl6 by Materials Project

description: Rb2KInCl6 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 KCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Rb–Cl bond lengths are 3.92 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 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 K–Cl bond lengths are 2.99 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.54 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one In3+ atom.
DOI: 10.17188/1316829
title: Materials Data on SrTcN3 by Materials Project

description: SrTcN3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.56–2.77 Å. Tc7+ is bonded to five N3- atoms to form distorted TcN5 trigonal bipyramids that share a cornercorner with one NSr2TcN tetrahedra, corners with two equivalent TcN5 trigonal bipyramids, and edges with two equivalent TcN5 trigonal bipyramids. There are a spread of Tc–N bond distances ranging from 1.77–2.06 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to one Sr2+ and three equivalent Tc7+ atoms to form distorted NSrTc3 tetrahedra that share corners with seven NSrTc3 tetrahedra, corners with four equivalent NSr3Tc trigonal pyramids, edges with two equivalent NSrTc3 tetrahedra, and an edgeedge with one NSr3Tc trigonal pyramid. In the second N3- site, N3- is bonded to two equivalent Sr2+, one Tc7+, and one N3- atom to form distorted NSr2TcN tetrahedra that share corners with seven NSrTc3 tetrahedra, a cornercorner with one TcN5 trigonal bipyramid, corners with five equivalent NSr3Tc trigonal pyramids, and an edgeedge with one NSr3Tc trigonal pyramid. The N–N bond length is 1.28 Å. In the third N3- site, N3- is bonded to three equivalent Sr2+ and one Tc7+ atom to form distorted NSr3Tc trigonal pyramids that share corners with nine NSrTc3 tetrahedra, corners with two equivalent NSr3Tc trigonal pyramids, edges with two NSrTc3 tetrahedra, and edges with two equivalent NSr3Tc trigonal pyramids.
DOI: 10.17188/1316830
title: Materials Data on Cs2KGaF6 by Materials Project

description: Cs2KGaF6 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 KF6 octahedra, and faces with four equivalent GaF6 octahedra. All Cs–F bond lengths are 3.26 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 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 K–F bond lengths are 2.64 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 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 Ga–F bond lengths are 1.94 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one K1+, and one Ga3+ atom.
DOI: 10.17188/1316831
title: Materials Data on Rb2TlInF6 by Materials Project

description: Rb2TlInF6 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 TlF6 octahedra, and faces with four equivalent InF6 octahedra. All Rb–F bond lengths are 3.38 Å. Tl1+ is bonded to six equivalent F1- atoms to form TlF6 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 Tl–F bond lengths are 2.65 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent TlF6 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 2-coordinate geometry to four equivalent Rb1+, one Tl1+, and one In3+ atom.
DOI: 10.17188/1316832
title: Materials Data on NaTl2InF6 by Materials Project

description: NaTl2InF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. 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 TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.30 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 NaF6 octahedra, and faces with four equivalent InF6 octahedra. All Tl–F bond lengths are 3.12 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 TlF12 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 Na1+, four equivalent Tl1+, and one In3+ atom.
DOI: 10.17188/1316833
title: Materials Data on LaMoN3 by Materials Project

description: LaMoN3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. La3+ is bonded to six N3- atoms to form distorted LaN6 octahedra that share corners with four equivalent MoN5 trigonal bipyramids, edges with four equivalent LaN6 octahedra, and edges with two equivalent MoN5 trigonal bipyramids. There are a spread of La–N bond distances ranging from 2.46–2.55 Å. Mo6+ is bonded to five N3- atoms to form distorted MoN5 trigonal bipyramids that share corners with four equivalent LaN6 octahedra, corners with two equivalent MoN5 trigonal bipyramids, edges with two equivalent LaN6 octahedra, and edges with two equivalent MoN5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Mo–N bond distances ranging from 1.79–2.12 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent La3+ and one Mo6+ atom to form a mixture of distorted corner and edge-sharing NLa3Mo tetrahedra. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Mo6+ atom. In the third N3- site, N3- is bonded to one La3+ and three equivalent Mo6+ atoms to form a mixture of distorted corner and edge-sharing NLaMo3 tetrahedra.
DOI: 10.17188/1316834
title: Materials Data on Cs2AlInH6 by Materials Project

description: Cs2AlH6In crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four indium 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 3.15 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: 10.17188/1316835
title: Materials Data on Cs2LiNF6 by Materials Project

description: Cs2LiNF6 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 LiF6 octahedra, and faces with four equivalent NF6 octahedra. All Cs–F bond lengths are 3.03 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 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 Li–F bond lengths are 2.39 Å. N3+ is bonded to six equivalent F1- atoms to form NF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All N–F bond lengths are 1.88 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one N3+ atom.
DOI: 10.17188/1316836
title: Materials Data on Cs2TlInF6 by Materials Project

description: Cs2TlInF6 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 TlF6 octahedra, and faces with four equivalent InF6 octahedra. All Cs–F bond lengths are 3.42 Å. Tl1+ is bonded to six equivalent F1- atoms to form TlF6 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 Tl–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 TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.12 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Tl1+, and one In3+ atom.
DOI: 10.17188/1316837
title: Materials Data on Cs2InBiF6 by Materials Project

description: Cs2InBiF6 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 InF6 octahedra, and faces with four equivalent BiF6 octahedra. All Cs–F bond lengths are 3.49 Å. In1+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent BiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.65 Å. Bi3+ is bonded to six equivalent F1- atoms to form BiF6 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 Bi–F bond lengths are 2.29 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one In1+, and one Bi3+ atom.
DOI: 10.17188/1316838
title: Materials Data on Rb2AlTlH6 by Materials Project

description: Rb2AlH6Tl crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four thallium molecules and one Rb2AlH6 framework. In the Rb2AlH6 framework, Rb1+ is bonded to twelve equivalent H1- atoms to form distorted RbH12 cuboctahedra that share corners with twelve equivalent RbH12 cuboctahedra, faces with six equivalent RbH12 cuboctahedra, and faces with four equivalent AlH6 octahedra. All Rb–H bond lengths are 3.10 Å. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share faces with eight equivalent RbH12 cuboctahedra. All Al–H bond lengths are 1.79 Å. H1- is bonded in a single-bond geometry to four equivalent Rb1+ and one Al3+ atom.
DOI: 10.17188/1316839
title: Materials Data on Sr6Sn2NO by Materials Project

description: Sr6Sn2NO 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 O atom. All Sr–Sn bond lengths are 3.69 Å. The Sr–N bond length is 2.59 Å. The Sr–O bond length is 2.63 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 OSr6 octahedra. N is bonded to six equivalent Sr atoms to form NSr6 octahedra that share corners with six equivalent OSr6 octahedra and faces with eight equivalent SnSr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. O is bonded to six equivalent Sr atoms to form OSr6 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: 10.17188/1316840
title: Materials Data on Rb2NaSbF6 by Materials Project

description: Rb2NaSbF6 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 SbF6 octahedra. All Rb–F bond lengths are 3.20 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent SbF6 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. Sb3+ is bonded to six equivalent F1- atoms to form SbF6 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 Sb–F bond lengths are 2.21 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Sb3+ atom.
DOI: 10.17188/1316841
title: Materials Data on Ba6Tl2NCl by Materials Project

description: Ba6Tl2NCl is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a linear geometry to four equivalent Tl, one N, and one Cl atom. All Ba–Tl bond lengths are 4.15 Å. The Ba–N bond length is 2.73 Å. The Ba–Cl bond length is 3.14 Å. Tl is bonded to twelve equivalent Ba atoms to form TlBa12 cuboctahedra that share corners with twelve equivalent TlBa12 cuboctahedra, faces with six equivalent TlBa12 cuboctahedra, faces with four equivalent NBa6 octahedra, and faces with four equivalent ClBa6 octahedra. N is bonded to six equivalent Ba atoms to form NBa6 octahedra that share corners with six equivalent ClBa6 octahedra and faces with eight equivalent TlBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Cl is bonded to six equivalent Ba atoms to form ClBa6 octahedra that share corners with six equivalent NBa6 octahedra and faces with eight equivalent TlBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1316842
title: Materials Data on Cs2BrCl6F by Materials Project

description: Cs2BrCl6F 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 BrCl6 octahedra, and faces with four equivalent FCl6 octahedra. All Cs–Cl bond lengths are 3.70 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 CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Br–Cl bond lengths are 2.48 Å. Cl1- is bonded to four equivalent Cs1+, one Br5+, and one F1- atom to form a mixture of distorted edge, face, and corner-sharing ClCs4BrF octahedra. The corner-sharing octahedra tilt angles range from 0–60°. The Cl–F bond length is 2.75 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 CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1316843
title: Materials Data on Cs2SeClF6 by Materials Project

description: (Cs2SeF6)2Cl2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Cs2SeF6 framework. In the Cs2SeF6 framework, Cs is bonded to twelve equivalent F atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent SeF6 octahedra. All Cs–F bond lengths are 3.49 Å. Se is bonded to six equivalent F atoms to form SeF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. All Se–F bond lengths are 1.92 Å. F is bonded in a single-bond geometry to four equivalent Cs and one Se atom.