cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202389
title: Materials Data on Na4SnO3 by Materials Project

description: Na4SnO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.41–2.77 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.62 Å. In the third Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.30 Å. In the fourth Na1+ site, Na1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Na–O bond lengths. Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.05 Å) and two longer (2.06 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Sn2+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 17–26°. In the third O2- site, O2- is bonded to five Na1+ and one Sn2+ atom to form a mixture of edge and corner-sharing ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 17–26°.
DOI: 10.17188/1202390
title: Materials Data on KH3O2 by Materials Project

description: KH3O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to six H1+ and six O2- atoms. There are a spread of K–H bond distances ranging from 2.80–2.94 Å. There are a spread of K–O bond distances ranging from 2.83–2.91 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two equivalent K1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two equivalent K1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to four equivalent K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and three H1+ atoms.
DOI: 10.17188/1202391
title: Materials Data on RbH3O2 by Materials Project

description: RbH3O2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two RbH3O2 sheets oriented in the (0, 1, 0) direction. Rb1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.95 Å) and two longer (3.00 Å) Rb–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three equivalent Rb1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.
DOI: 10.17188/1202392
title: Materials Data on P2Pd by Materials Project

description: PdP2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to four equivalent P2- atoms. All Pd–P bond lengths are 2.36 Å. P2- is bonded to two equivalent Pd4+ and two equivalent P2- atoms to form corner-sharing PP2Pd2 tetrahedra. There are one shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths.
DOI: 10.17188/1202393
title: Materials Data on Na7Al2Sb5 by Materials Project

description: Na7Al2Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five Sb+2.60- atoms to form distorted NaSb5 trigonal bipyramids that share corners with four equivalent AlSb4 tetrahedra, corners with two NaSb5 trigonal bipyramids, edges with two equivalent AlSb4 tetrahedra, and edges with four NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.24–3.41 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb+2.60- atoms. There are a spread of Na–Sb bond distances ranging from 3.11–3.49 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Sb+2.60- atoms. There are a spread of Na–Sb bond distances ranging from 3.11–3.37 Å. In the fourth Na1+ site, Na1+ is bonded to five Sb+2.60- atoms to form NaSb5 trigonal bipyramids that share corners with four equivalent AlSb4 tetrahedra, corners with two NaSb5 trigonal bipyramids, edges with two equivalent AlSb4 tetrahedra, and edges with four NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.29–3.39 Å. In the fifth Na1+ site, Na1+ is bonded to five Sb+2.60- atoms to form distorted NaSb5 trigonal bipyramids that share corners with four equivalent AlSb4 tetrahedra, corners with two NaSb5 trigonal bipyramids, edges with two equivalent AlSb4 tetrahedra, and edges with four NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.32–3.41 Å. Al3+ is bonded to four Sb+2.60- atoms to form AlSb4 tetrahedra that share a cornercorner with one AlSb4 tetrahedra, corners with six NaSb5 trigonal bipyramids, an edgeedge with one AlSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of Al–Sb bond distances ranging from 2.72–2.80 Å. There are three inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to six Na1+, one Al3+, and one Sb+2.60- atom. The Sb–Sb bond length is 2.93 Å. In the second Sb+2.60- site, Sb+2.60- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent Al3+ atoms. In the third Sb+2.60- site, Sb+2.60- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1202394
title: Materials Data on PtI3 by Materials Project

description: PtI3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded to six I atoms to form a mixture of corner and edge-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Pt–I bond distances ranging from 2.68–2.78 Å. In the second Pt site, Pt is bonded to six I atoms to form a mixture of corner and edge-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Pt–I bond distances ranging from 2.64–3.24 Å. There are three inequivalent I sites. In the first I site, I is bonded in a linear geometry to two Pt atoms. In the second I site, I is bonded in an L-shaped geometry to two Pt atoms. In the third I site, I is bonded in an L-shaped geometry to two Pt atoms.
DOI: 10.17188/1202395
title: Materials Data on Cs2SbBr6 by Materials Project

description: (Cs)2SbBr6 is Fluorite structured and crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of four cesium molecules and two SbBr6 clusters. In each SbBr6 cluster, Sb2- is bonded in an octahedral geometry to six Br atoms. There are four shorter (2.71 Å) and two longer (2.72 Å) Sb–Br bond lengths. There are four inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Sb2- atom. In the second Br site, Br is bonded in a single-bond geometry to one Sb2- atom. In the third Br site, Br is bonded in a single-bond geometry to one Sb2- atom. In the fourth Br site, Br is bonded in a single-bond geometry to one Sb2- atom.
DOI: 10.17188/1202401
title: Materials Data on YCo5 by Materials Project

description: YCo5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.84 Å) and twelve longer (3.16 Å) Y–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Co atoms. All Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded to four equivalent Y and eight Co atoms to form a mixture of edge, corner, and face-sharing CoY4Co8 cuboctahedra. All Co–Co bond lengths are 2.46 Å.
DOI: 10.17188/1202402
title: Materials Data on KCuS by Materials Project

description: KCuS crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing KS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.16–3.22 Å. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.16 Å. S2- is bonded to four equivalent K1+ and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1202403
title: Materials Data on Sn5BF13 by Materials Project

description: BF4Sn5F9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four BF4 clusters and one Sn5F9 sheet oriented in the (1, 0, 0) direction. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.41–1.43 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the Sn5F9 sheet, there are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.10–2.28 Å. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.19–2.64 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.17–2.43 Å. In the fourth Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.11–2.17 Å. In the fifth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.15–2.34 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the third F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sn2+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to three Sn2+ atoms.
DOI: 10.17188/1202404
title: Materials Data on K3CuO2 by Materials Project

description: K3CuO2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.79–2.88 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.12 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing KO4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.94 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing KO4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.91 Å) K–O bond lengths. Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six K1+ and one Cu1+ atom.
DOI: 10.17188/1202405
title: Materials Data on Ba3In2F12 by Materials Project

description: Ba3In2F12 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Ba–F bond lengths are 2.70 Å. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, edges with five equivalent BaF12 cuboctahedra, edges with four equivalent InF7 pentagonal bipyramids, and faces with two equivalent InF7 pentagonal bipyramids. There are a spread of Ba–F bond distances ranging from 2.83–2.97 Å. In3+ is bonded to seven F1- atoms to form distorted InF7 pentagonal bipyramids that share edges with four equivalent BaF12 cuboctahedra, an edgeedge with one InF7 pentagonal bipyramid, and faces with two equivalent BaF12 cuboctahedra. There are a spread of In–F bond distances ranging from 2.15–2.23 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one In3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one In3+ atom. In the third F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent In3+ atoms to form distorted edge-sharing FBa2In2 tetrahedra.
DOI: 10.17188/1202406
title: Materials Data on Rb2PrCl5 by Materials Project

description: Rb2PrCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.61 Å. Pr3+ is bonded to seven Cl1- atoms to form edge-sharing PrCl7 pentagonal bipyramids. There are a spread of Pr–Cl bond distances ranging from 2.80–2.90 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Pr3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one Pr3+ atom to form a mixture of distorted corner, edge, and face-sharing ClRb4Pr trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one Pr3+ atom to form a mixture of distorted corner, edge, and face-sharing ClRb4Pr trigonal bipyramids.
DOI: 10.17188/1202407
title: Materials Data on K2PrBr5 by Materials Project

description: K2PrBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.39–3.65 Å. Pr3+ is bonded to seven Br1- atoms to form distorted edge-sharing PrBr7 pentagonal bipyramids. There are a spread of Pr–Br bond distances ranging from 2.97–3.06 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Pr3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4Pr trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pr3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent K1+ and one Pr3+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4Pr trigonal bipyramids. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Pr3+ atom.
DOI: 10.17188/1202408
title: Materials Data on K2PrI5 by Materials Project

description: K2PrI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.65–4.00 Å. Pr3+ is bonded to seven I1- atoms to form distorted edge-sharing PrI7 pentagonal bipyramids. There are a spread of Pr–I bond distances ranging from 3.20–3.30 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent K1+ and one Pr3+ atom to form a mixture of distorted face, edge, and corner-sharing IK4Pr trigonal bipyramids. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Pr3+ atoms. In the third I1- site, I1- is bonded to four equivalent K1+ and one Pr3+ atom to form a mixture of distorted face, edge, and corner-sharing IK4Pr trigonal bipyramids. In the fourth I1- site, I1- is bonded to four equivalent K1+ and one Pr3+ atom to form a mixture of distorted edge and corner-sharing IK4Pr trigonal bipyramids.
DOI: 10.17188/1202409
title: Materials Data on Na2GeSe3 by Materials Project

description: Na2GeSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted NaSe5 trigonal bipyramids that share corners with six equivalent NaSe6 octahedra, corners with two equivalent GeSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with two equivalent NaSe6 octahedra, edges with two equivalent GeSe4 tetrahedra, and edges with two equivalent NaSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–86°. There are a spread of Na–Se bond distances ranging from 3.01–3.26 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with three equivalent GeSe4 tetrahedra, corners with six equivalent NaSe5 trigonal bipyramids, edges with three equivalent NaSe6 octahedra, edges with two equivalent GeSe4 tetrahedra, and edges with two equivalent NaSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 23°. There are a spread of Na–Se bond distances ranging from 2.99–3.37 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent NaSe6 octahedra, corners with two equivalent GeSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, edges with two equivalent NaSe6 octahedra, and edges with two equivalent NaSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–69°. There are two shorter (2.35 Å) and two longer (2.43 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Na1+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two equivalent Ge4+ atoms. In the third Se2- site, Se2- is bonded to four Na1+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SeNa4Ge trigonal bipyramids.
DOI: 10.17188/1202410
title: Materials Data on Gd2NCl3 by Materials Project

description: Gd2NCl3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Gd3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five Cl1- atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Gd–N bond lengths. There are a spread of Gd–Cl bond distances ranging from 2.78–3.00 Å. N3- is bonded to four equivalent Gd3+ atoms to form distorted edge-sharing NGd4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms.
DOI: 10.17188/1202411
title: Materials Data on HfN by Materials Project

description: HfN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded to six equivalent N atoms to form a mixture of edge and corner-sharing HfN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–N bond lengths are 2.27 Å. N is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1202412
title: Materials Data on H4I3N by Materials Project

description: NH4(I)3 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four I clusters. In each I cluster, there are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.85 Å) and one longer (3.11 Å) I–I bond lengths. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom.
DOI: 10.17188/1202413
title: Materials Data on RbTiCl3 by Materials Project

description: RbTiCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with six equivalent TiCl6 octahedra, faces with eight equivalent RbCl12 cuboctahedra, and faces with six equivalent TiCl6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are six shorter (3.55 Å) and six longer (3.71 Å) Rb–Cl bond lengths. Ti2+ is bonded to six equivalent Cl1- atoms to form TiCl6 octahedra that share corners with six equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with two equivalent TiCl6 octahedra. All Ti–Cl bond lengths are 2.52 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Ti2+ atoms.
DOI: 10.17188/1202414
title: Materials Data on CsTiCl3 by Materials Project

description: CsTiCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent TiCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent TiCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are six shorter (3.67 Å) and six longer (3.83 Å) Cs–Cl bond lengths. Ti2+ is bonded to six equivalent Cl1- atoms to form TiCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent TiCl6 octahedra. All Ti–Cl bond lengths are 2.52 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ti2+ atoms.