cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1316776
title: Materials Data on FeSbAs by Materials Project

description: FeSbAs crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Fe3+ is bonded to three equivalent Sb2- and three equivalent As1- atoms to form FeSb3As3 octahedra that share corners with eight equivalent FeSb3As3 octahedra, corners with three equivalent SbFe3As tetrahedra, corners with three equivalent AsFe3Sb tetrahedra, and edges with two equivalent FeSb3As3 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are one shorter (2.55 Å) and two longer (2.59 Å) Fe–Sb bond lengths. There are one shorter (2.38 Å) and two longer (2.39 Å) Fe–As bond lengths. Sb2- is bonded to three equivalent Fe3+ and one As1- atom to form distorted SbFe3As tetrahedra that share corners with three equivalent FeSb3As3 octahedra, corners with six equivalent SbFe3As tetrahedra, corners with seven equivalent AsFe3Sb tetrahedra, and an edgeedge with one AsFe3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 72–76°. The Sb–As bond length is 2.73 Å. As1- is bonded to three equivalent Fe3+ and one Sb2- atom to form distorted AsFe3Sb tetrahedra that share corners with three equivalent FeSb3As3 octahedra, corners with six equivalent AsFe3Sb tetrahedra, corners with seven equivalent SbFe3As tetrahedra, and an edgeedge with one SbFe3As tetrahedra. The corner-sharing octahedra tilt angles range from 70–75°.
DOI: 10.17188/1316777
title: Materials Data on TaAgO3 by Materials Project

description: AgTaO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. All Ta–O bond lengths are 2.01 Å. Ag1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. There are a spread of Ag–O bond distances ranging from 2.47–3.10 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1316778
title: Materials Data on ScOF by Materials Project

description: ScOF crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sc3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sc–O bond lengths are 2.10 Å. All Sc–F bond lengths are 2.37 Å. O2- is bonded to four equivalent Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with four equivalent OSc4 tetrahedra, corners with twelve equivalent FSc4 tetrahedra, edges with two equivalent FSc4 tetrahedra, and edges with four equivalent OSc4 tetrahedra. F1- is bonded to four equivalent Sc3+ atoms to form distorted FSc4 tetrahedra that share corners with four equivalent FSc4 tetrahedra, corners with twelve equivalent OSc4 tetrahedra, edges with two equivalent OSc4 tetrahedra, and edges with four equivalent FSc4 tetrahedra.
DOI: 10.17188/1316779
title: Materials Data on Mo4HS8 by Materials Project

description: (MoS2)2Mo2HS4 crystallizes in the orthorhombic Pmm2 space group. The structure is one-dimensional and consists of one Mo2HS4 ribbon oriented in the (1, 0, 0) direction and one MoS2 ribbon oriented in the (1, 0, 0) direction. In the Mo2HS4 ribbon, there are four inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are two shorter (2.42 Å) and four longer (2.43 Å) Mo–S bond lengths. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are two shorter (2.39 Å) and four longer (2.48 Å) Mo–S bond lengths. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.46 Å) Mo–S bond lengths. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded in a distorted see-saw-like geometry to four equivalent S2- atoms. All Mo–S bond lengths are 2.37 Å. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Mo+3.75+ and one H1+ atom. In the MoS2 ribbon, there are four inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.39 Å) and two longer (2.43 Å) Mo–S bond lengths. In the second Mo+3.75+ site, Mo+3.75+ is bonded in a distorted see-saw-like geometry to four equivalent S2- atoms. All Mo–S bond lengths are 2.37 Å. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.46 Å) Mo–S bond lengths. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.42 Å) Mo–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two equivalent Mo+3.75+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms.
DOI: 10.17188/1316780
title: Materials Data on SbBrO by Materials Project

description: SbOBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one SbOBr sheet oriented in the (0, 0, 1) direction. Sb3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Sb–O bond lengths are 2.28 Å. All Sb–Br bond lengths are 3.14 Å. O2- is bonded to four equivalent Sb3+ atoms to form a mixture of edge and corner-sharing OSb4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Sb3+ atoms.
DOI: 10.17188/1316781
title: Materials Data on ScBrO by Materials Project

description: ScOBr crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one ScOBr sheet oriented in the (0, 0, 1) direction. Sc3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Sc–O bond lengths are 2.09 Å. All Sc–Br bond lengths are 3.07 Å. O2- is bonded to four equivalent Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Sc3+ atoms.
DOI: 10.17188/1316782
title: Materials Data on SbOF by Materials Project

description: SbOF crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sb3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sb–O bond lengths are 2.30 Å. All Sb–F bond lengths are 2.55 Å. O2- is bonded to four equivalent Sb3+ atoms to form distorted OSb4 tetrahedra that share corners with four equivalent OSb4 tetrahedra, corners with twelve equivalent FSb4 tetrahedra, edges with two equivalent FSb4 tetrahedra, and edges with four equivalent OSb4 tetrahedra. F1- is bonded to four equivalent Sb3+ atoms to form distorted FSb4 tetrahedra that share corners with four equivalent FSb4 tetrahedra, corners with twelve equivalent OSb4 tetrahedra, edges with two equivalent OSb4 tetrahedra, and edges with four equivalent FSb4 tetrahedra.
DOI: 10.17188/1316783
title: Materials Data on SnClF by Materials Project

description: SnClF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one SnClF sheet oriented in the (0, 0, 1) direction. Sn2+ is bonded in a 4-coordinate geometry to four equivalent Cl1- and four equivalent F1- atoms. All Sn–Cl bond lengths are 3.06 Å. All Sn–F bond lengths are 2.52 Å. Cl1- is bonded in a 4-coordinate geometry to four equivalent Sn2+ atoms. F1- is bonded to four equivalent Sn2+ atoms to form a mixture of corner and edge-sharing FSn4 tetrahedra.
DOI: 10.17188/1316784
title: Materials Data on SnBrF by Materials Project

description: SnBrF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one SnBrF sheet oriented in the (0, 0, 1) direction. Sn2+ is bonded in a 4-coordinate geometry to four equivalent Br1- and four equivalent F1- atoms. All Sn–Br bond lengths are 3.16 Å. All Sn–F bond lengths are 2.54 Å. Br1- is bonded in a 4-coordinate geometry to four equivalent Sn2+ atoms. F1- is bonded to four equivalent Sn2+ atoms to form a mixture of edge and corner-sharing FSn4 tetrahedra.
DOI: 10.17188/1316785
title: Materials Data on SnBrCl by Materials Project

description: SnBrCl crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one SnBrCl sheet oriented in the (0, 0, 1) direction. Sn2+ is bonded in a 1-coordinate geometry to four equivalent Br1- and one Cl1- atom. All Sn–Br bond lengths are 3.12 Å. The Sn–Cl bond length is 2.48 Å. Br1- is bonded in a distorted square co-planar geometry to four equivalent Sn2+ atoms. Cl1- is bonded in a single-bond geometry to one Sn2+ atom.
DOI: 10.17188/1316786
title: Materials Data on ScClO by Materials Project

description: ScOCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one ScOCl sheet oriented in the (0, 0, 1) direction. Sc3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Sc–O bond lengths are 2.08 Å. All Sc–Cl bond lengths are 2.94 Å. O2- is bonded to four equivalent Sc3+ atoms to form a mixture of edge and corner-sharing OSc4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Sc3+ atoms.
DOI: 10.17188/1316787
title: Materials Data on SbClO by Materials Project

description: SbOCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one SbOCl sheet oriented in the (0, 0, 1) direction. Sb3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Sb–O bond lengths are 2.27 Å. All Sb–Cl bond lengths are 3.01 Å. O2- is bonded to four equivalent Sb3+ atoms to form a mixture of edge and corner-sharing OSb4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Sb3+ atoms.
DOI: 10.17188/1316788
title: Materials Data on GeClF by Materials Project

description: GeClF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one GeClF sheet oriented in the (0, 0, 1) direction. Ge2+ is bonded in a 4-coordinate geometry to four equivalent Cl1- and four equivalent F1- atoms. All Ge–Cl bond lengths are 2.88 Å. All Ge–F bond lengths are 2.37 Å. Cl1- is bonded in a 4-coordinate geometry to four equivalent Ge2+ atoms. F1- is bonded to four equivalent Ge2+ atoms to form a mixture of corner and edge-sharing FGe4 tetrahedra.
DOI: 10.17188/1316789
title: Materials Data on MgH8(ClO6)2 by Materials Project

description: MgH8(O6Cl)2 is alpha structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two MgH8(O6Cl)2 clusters. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ClO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Mg and two H atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.50 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°.
DOI: 10.17188/1316790
title: Materials Data on Rb2SCl6F by Materials Project

description: (Rb2SCl6)2F2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrofluoric acid molecules and one Rb2SCl6 framework. In the Rb2SCl6 framework, Rb is bonded to twelve equivalent Cl atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent SCl6 octahedra. All Rb–Cl bond lengths are 3.56 Å. S is bonded to six equivalent Cl atoms to form SCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All S–Cl bond lengths are 2.30 Å. Cl is bonded to four equivalent Rb and one S atom to form a mixture of distorted face, edge, and corner-sharing ClRb4S square pyramids.
DOI: 10.17188/1316791
title: Materials Data on Ca6Al2NF by Materials Project

description: Ca6Al2NF 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 Al, one N, and one F atom. All Ca–Al bond lengths are 3.49 Å. The Ca–N bond length is 2.37 Å. The Ca–F bond length is 2.56 Å. Al is bonded to twelve equivalent Ca atoms to form AlCa12 cuboctahedra that share corners with twelve equivalent AlCa12 cuboctahedra, faces with six equivalent AlCa12 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 AlCa12 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 AlCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1316792
title: Materials Data on Rb2NaGaF6 by Materials Project

description: Rb2NaGaF6 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 GaF6 octahedra. All Rb–F bond lengths are 3.04 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.35 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 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 Ga–F bond lengths are 1.94 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Ga3+ atom.
DOI: 10.17188/1316793
title: Materials Data on CaMoN3 by Materials Project

description: CaMoN3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+2.67- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+2.67- atoms. There are a spread of Ca–N bond distances ranging from 2.41–2.77 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five N+2.67- atoms to form a mixture of corner and edge-sharing MoN5 trigonal bipyramids. There are a spread of Mo–N bond distances ranging from 1.94–2.15 Å. In the second Mo6+ site, Mo6+ is bonded to five N+2.67- atoms to form a mixture of corner and edge-sharing MoN5 trigonal bipyramids. There are three shorter (1.94 Å) and two longer (2.15 Å) Mo–N bond lengths. There are five inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded to two equivalent Ca2+ and three Mo6+ atoms to form NCa2Mo3 trigonal bipyramids that share corners with four equivalent NCa2Mo3 trigonal bipyramids, edges with four equivalent NCa2Mo2 tetrahedra, and edges with two equivalent NCa2Mo3 trigonal bipyramids. In the second N+2.67- site, N+2.67- is bonded to two equivalent Ca2+ and two equivalent Mo6+ atoms to form distorted NCa2Mo2 tetrahedra that share corners with four equivalent NCa2Mo2 tetrahedra, corners with two equivalent NCa2Mo3 trigonal bipyramids, and edges with four equivalent NCa2Mo3 trigonal bipyramids. In the third N+2.67- site, N+2.67- is bonded in a 5-coordinate geometry to four Ca2+ and one N+2.67- atom. The N–N bond length is 1.23 Å. In the fourth N+2.67- site, N+2.67- is bonded to two equivalent Ca2+ and three Mo6+ atoms to form NCa2Mo3 trigonal bipyramids that share corners with two equivalent NCa2Mo2 tetrahedra, corners with four equivalent NCa2Mo3 trigonal bipyramids, and edges with two equivalent NCa2Mo3 trigonal bipyramids. In the fifth N+2.67- site, N+2.67- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mo6+ atoms.
DOI: 10.17188/1316794
title: Materials Data on Sr6In2NF by Materials Project

description: Sr6In2NF 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 In, one N, and one F atom. All Sr–In bond lengths are 3.77 Å. The Sr–N bond length is 2.56 Å. The Sr–F bond length is 2.76 Å. In is bonded to twelve equivalent Sr atoms to form InSr12 cuboctahedra that share corners with twelve equivalent InSr12 cuboctahedra, faces with six equivalent InSr12 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 InSr12 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 InSr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1316795
title: Materials Data on LaVN3 by Materials Project

description: LaVN3 crystallizes in the triclinic P1 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 N+2.67- atoms. There are a spread of La–N bond distances ranging from 2.52–2.81 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N+2.67- atoms. There are a spread of La–N bond distances ranging from 2.50–3.13 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five N+2.67- atoms. There are a spread of V–N bond distances ranging from 1.74–2.00 Å. In the second V5+ site, V5+ is bonded to five N+2.67- atoms to form distorted corner-sharing VN5 trigonal bipyramids. There are a spread of V–N bond distances ranging from 1.74–2.08 Å. There are six inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a 5-coordinate geometry to two equivalent La3+, two V5+, and one N+2.67- atom. The N–N bond length is 1.41 Å. In the second N+2.67- site, N+2.67- is bonded in a 5-coordinate geometry to two La3+, two equivalent V5+, and one N+2.67- atom. In the third N+2.67- site, N+2.67- is bonded in a 1-coordinate geometry to four La3+ and one V5+ atom. In the fourth N+2.67- site, N+2.67- is bonded in a 4-coordinate geometry to two La3+ and two equivalent V5+ atoms. In the fifth N+2.67- site, N+2.67- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two V5+ atoms. In the sixth N+2.67- site, N+2.67- is bonded in a distorted single-bond geometry to four La3+ and one V5+ atom.
DOI: 10.17188/1316796
title: Materials Data on Ca6In2NF by Materials Project

description: Ca6In2NF 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 In, one N, and one F atom. All Ca–In bond lengths are 3.52 Å. The Ca–N bond length is 2.39 Å. The Ca–F bond length is 2.59 Å. In is bonded to twelve equivalent Ca atoms to form InCa12 cuboctahedra that share corners with twelve equivalent InCa12 cuboctahedra, faces with six equivalent InCa12 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 InCa12 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 InCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1316797
title: Materials Data on Cs2LiInBr6 by Materials Project

description: Cs2LiInBr6 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 Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent LiBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 3.92 Å. Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Br bond lengths are 2.82 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent LiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.73 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one In3+ atom.