cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275998
title: Materials Data on Rb2CrCl4 by Materials Project

description: Rb2CrCl4 is (La,Ba)CuO4 structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.40–3.60 Å. Cr2+ is bonded to six Cl1- atoms to form corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.45 Å) and four longer (2.54 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Cr2+ atoms to form a mixture of distorted corner, edge, and face-sharing ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Cr2+ atom to form distorted ClRb5Cr octahedra that share corners with seventeen ClRb4Cr2 octahedra, edges with eight equivalent ClRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
DOI: 10.17188/1275999
title: Materials Data on YbInAu by Materials Project

description: YbInAu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to five Au and six equivalent In atoms. There are four shorter (3.11 Å) and one longer (3.22 Å) Yb–Au bond lengths. There are two shorter (3.28 Å) and four longer (3.44 Å) Yb–In bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent In atoms. All Au–In bond lengths are 2.87 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent In atoms. All Au–In bond lengths are 2.96 Å. In is bonded in a 10-coordinate geometry to six equivalent Yb and four Au atoms.
DOI: 10.17188/1276000
title: Materials Data on Ga5Fe6 by Materials Project

description: Fe6Ga5 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to five Fe and six Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.57–2.66 Å. There are a spread of Fe–Ga bond distances ranging from 2.46–2.66 Å. In the second Fe site, Fe is bonded in a 11-coordinate geometry to six Fe and seven Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.94 Å. There are a spread of Fe–Ga bond distances ranging from 2.52–2.93 Å. In the third Fe site, Fe is bonded to six Fe and six Ga atoms to form a mixture of face and corner-sharing FeGa6Fe6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.63 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.53–2.61 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to six Fe and six Ga atoms. Both Fe–Fe bond lengths are 2.84 Å. There are a spread of Fe–Ga bond distances ranging from 2.50–2.57 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to six Fe and six Ga atoms. The Fe–Fe bond length is 2.52 Å. There are a spread of Fe–Ga bond distances ranging from 2.48–2.76 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to nine Fe and one Ga atom. The Ga–Ga bond length is 2.73 Å. In the second Ga site, Ga is bonded in a 7-coordinate geometry to seven Fe and one Ga atom. The Ga–Ga bond length is 2.99 Å. In the third Ga site, Ga is bonded in a 8-coordinate geometry to seven Fe and one Ga atom. The Ga–Ga bond length is 2.59 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to seven Fe and four Ga atoms. The Ga–Ga bond length is 2.58 Å.
DOI: 10.17188/1276001
title: Materials Data on CsLu(NbCl3)6 by Materials Project

description: CsLuNb6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are six shorter (3.90 Å) and six longer (3.91 Å) Cs–Cl bond lengths. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent NbCl5 square pyramids. All Lu–Cl bond lengths are 2.63 Å. Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one LuCl6 octahedra and corners with four equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.75 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Lu3+, and one Nb+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.
DOI: 10.17188/1276002
title: Materials Data on MgCl2 by Materials Project

description: MgCl2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one MgCl2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four equivalent Cl1- atoms to form corner-sharing MgCl4 tetrahedra. All Mg–Cl bond lengths are 2.37 Å. Cl1- is bonded in a water-like geometry to two equivalent Mg2+ atoms.
DOI: 10.17188/1276003
title: Materials Data on YRe2 by Materials Project

description: Re2Y is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve Re atoms. There are a spread of Y–Re bond distances ranging from 3.17–3.19 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Y and six equivalent Re atoms to form a mixture of edge, face, and corner-sharing ReY6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the second Re site, Re is bonded to six equivalent Y and six Re atoms to form a mixture of edge, face, and corner-sharing ReY6Re6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.79 Å) Re–Re bond lengths.
DOI: 10.17188/1276004
title: Materials Data on U4Ga12Rh by Materials Project

description: U4RhGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form UGa12 cuboctahedra that share corners with twelve equivalent UGa12 cuboctahedra, edges with twelve equivalent GaU4Ga8 cuboctahedra, faces with six equivalent UGa12 cuboctahedra, faces with six equivalent GaU4Ga8 cuboctahedra, and faces with two equivalent RhGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.07 Å) U–Ga bond lengths. Rh is bonded to six equivalent Ga atoms to form RhGa6 octahedra that share corners with twenty-four equivalent GaU4Ga8 cuboctahedra and faces with eight equivalent UGa12 cuboctahedra. All Rh–Ga bond lengths are 2.51 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent U and eight Ga atoms to form distorted GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, corners with four equivalent RhGa6 octahedra, edges with eight equivalent UGa12 cuboctahedra, edges with eight equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with six equivalent GaU4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.81 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent U, one Rh, and four equivalent Ga atoms.
DOI: 10.17188/1276005
title: Materials Data on Bi2Pb2Se5 by Materials Project

description: Pb2Bi2Se5 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Pb2Bi2Se5 sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with three equivalent PbSe6 octahedra, corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with nine equivalent PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (3.09 Å) and three longer (3.10 Å) Pb–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent PbSe6 octahedra, edges with three equivalent PbSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.89 Å) and three longer (3.12 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Pb2+ and three equivalent Bi3+ atoms to form SeBi3Pb3 octahedra that share corners with three equivalent SePb6 octahedra and edges with nine SeBi3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Se2- site, Se2- is bonded to six equivalent Pb2+ atoms to form a mixture of corner and edge-sharing SePb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1276006
title: Materials Data on SrLi3MnN3 by Materials Project

description: Li3SrMnN3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with four equivalent SrN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with two equivalent SrN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–54°. There are a spread of Li–N bond distances ranging from 2.08–2.24 Å. Sr2+ is bonded to six equivalent N3- atoms to form SrN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with three equivalent SrN6 octahedra, and edges with six equivalent LiN4 tetrahedra. There are three shorter (2.64 Å) and three longer (2.77 Å) Sr–N bond lengths. Mn4+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Mn–N bond lengths are 1.77 Å. N3- is bonded in a 7-coordinate geometry to four equivalent Li1+, two equivalent Sr2+, and one Mn4+ atom.
DOI: 10.17188/1276007
title: Materials Data on NdPt by Materials Project

description: NdPt crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd2+ is bonded in a 7-coordinate geometry to seven equivalent Pt2- atoms. There are a spread of Nd–Pt bond distances ranging from 3.00–3.13 Å. Pt2- is bonded in a 7-coordinate geometry to seven equivalent Nd2+ atoms.
DOI: 10.17188/1276008
title: Materials Data on K(SnAu)3 by Materials Project

description: K(AuSn)3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (3.47 Å) and four longer (3.62 Å) K–Au bond lengths. All K–Sn bond lengths are 3.59 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 1-coordinate geometry to three equivalent K, three equivalent Au, and four Sn atoms. There are two shorter (2.92 Å) and one longer (3.30 Å) Au–Au bond lengths. There are a spread of Au–Sn bond distances ranging from 2.81–2.93 Å. In the second Au site, Au is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.91–2.98 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent K and four Au atoms. In the second Sn site, Sn is bonded to seven Au atoms to form distorted edge-sharing SnAu7 hexagonal pyramids.
DOI: 10.17188/1276009
title: Materials Data on B5W2 by Materials Project

description: W2B5 is Tungsten boride structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W+4.50+ is bonded in a 10-coordinate geometry to thirteen B+1.80- atoms. There are a spread of W–B bond distances ranging from 2.31–2.63 Å. There are four inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded in a 10-coordinate geometry to four equivalent W+4.50+ and six B+1.80- atoms. There is three shorter (1.83 Å) and three longer (1.95 Å) B–B bond length. In the second B+1.80- site, B+1.80- is bonded to six equivalent W+4.50+ and six equivalent B+1.80- atoms to form distorted face-sharing BB6W6 cuboctahedra. In the third B+1.80- site, B+1.80- is bonded in a 9-coordinate geometry to six equivalent W+4.50+ and three equivalent B+1.80- atoms. All B–B bond lengths are 1.79 Å. In the fourth B+1.80- site, B+1.80- is bonded in a 9-coordinate geometry to six equivalent W+4.50+ and three equivalent B+1.80- atoms.
DOI: 10.17188/1276010
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of six CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276011
title: Materials Data on Ho7In(CoGe3)4 by Materials Project

description: Ho7In(CoGe3)4 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 11-coordinate geometry to two equivalent Co, two equivalent In, and seven Ge atoms. Both Ho–Co bond lengths are 3.03 Å. Both Ho–In bond lengths are 3.32 Å. There are a spread of Ho–Ge bond distances ranging from 2.94–3.08 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to four equivalent Co and twelve Ge atoms. All Ho–Co bond lengths are 3.14 Å. There are eight shorter (2.98 Å) and four longer (3.18 Å) Ho–Ge bond lengths. In the third Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Ho–Co bond lengths are 3.34 Å. There are a spread of Ho–Ge bond distances ranging from 3.04–3.27 Å. Co is bonded in a 5-coordinate geometry to five Ho and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.33–2.45 Å. In is bonded to eight equivalent Ho and four equivalent Ge atoms to form face-sharing InHo8Ge4 cuboctahedra. All In–Ge bond lengths are 2.99 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, one Co, one In, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four Ho, two equivalent Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.94 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to five Ho, two equivalent Co, and three Ge atoms.
DOI: 10.17188/1276012
title: Materials Data on La3C3Cl2 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1276013
title: Materials Data on Na2Li5Sn4 by Materials Project

description: Na2Li5Sn4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 11-coordinate geometry to five Li and six Sn atoms. There are a spread of Na–Li bond distances ranging from 3.01–3.12 Å. There are three shorter (3.34 Å) and three longer (3.56 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a distorted q6 geometry to three equivalent Li and six Sn atoms. All Na–Li bond lengths are 2.88 Å. There are three shorter (3.18 Å) and three longer (3.23 Å) Na–Sn bond lengths. There are five inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Sn atoms. The Li–Li bond length is 2.76 Å. All Li–Sn bond lengths are 3.05 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to one Li and four equivalent Sn atoms. The Li–Li bond length is 2.82 Å. There are one shorter (2.86 Å) and three longer (3.15 Å) Li–Sn bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to one Na and four Sn atoms. There are one shorter (2.92 Å) and three longer (3.03 Å) Li–Sn bond lengths. In the fourth Li site, Li is bonded in a 11-coordinate geometry to four Na, one Li, and six Sn atoms. There are three shorter (3.15 Å) and three longer (3.25 Å) Li–Sn bond lengths. In the fifth Li site, Li is bonded in a distorted body-centered cubic geometry to three equivalent Na, one Li, and four Sn atoms. There are one shorter (2.94 Å) and three longer (3.00 Å) Li–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to three equivalent Na, seven Li, and one Sn atom. The Sn–Sn bond length is 2.83 Å. In the second Sn site, Sn is bonded to four Li atoms to form distorted corner-sharing SnLi4 tetrahedra. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Na and six Li atoms. In the fourth Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Li, and one Sn atom.
DOI: 10.17188/1276014
title: Materials Data on YbSnAu by Materials Project

description: YbAuSn crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Yb–Au bond distances ranging from 3.16–3.42 Å. There are a spread of Yb–Sn bond distances ranging from 3.26–3.41 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are four shorter (3.42 Å) and two longer (3.46 Å) Yb–Au bond lengths. There are two shorter (3.23 Å) and four longer (3.25 Å) Yb–Sn bond lengths. In the third Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Yb–Au bond distances ranging from 3.24–3.37 Å. There are a spread of Yb–Sn bond distances ranging from 3.31–3.38 Å. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are two shorter (3.32 Å) and four longer (3.35 Å) Yb–Au bond lengths. There are four shorter (3.34 Å) and two longer (3.39 Å) Yb–Sn bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six Yb and three Sn atoms. There are one shorter (2.75 Å) and two longer (2.77 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 10-coordinate geometry to six Yb and four Sn atoms. There are three shorter (2.77 Å) and one longer (3.16 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to six Yb and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.77–2.96 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to six Yb, three Au, and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Yb and four Au atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to six Yb and four Au atoms.
DOI: 10.17188/1276015
title: Materials Data on LiCaGaN2 by Materials Project

description: LiCaGaN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with two equivalent LiN4 tetrahedra, corners with four equivalent GaN4 tetrahedra, edges with three equivalent CaN6 octahedra, an edgeedge with one LiN4 tetrahedra, and edges with two equivalent GaN4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–61°. There are a spread of Li–N bond distances ranging from 2.09–2.25 Å. Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with six equivalent LiN4 tetrahedra, corners with six equivalent GaN4 tetrahedra, edges with six equivalent CaN6 octahedra, edges with three equivalent LiN4 tetrahedra, and edges with three equivalent GaN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.45–2.66 Å. Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with two equivalent GaN4 tetrahedra, corners with four equivalent LiN4 tetrahedra, edges with three equivalent CaN6 octahedra, an edgeedge with one GaN4 tetrahedra, and edges with two equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of Ga–N bond distances ranging from 1.99–2.04 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, three equivalent Ca2+, and two equivalent Ga3+ atoms. In the second N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, three equivalent Ca2+, and two equivalent Ga3+ atoms.
DOI: 10.17188/1276016
title: Materials Data on NaLi2N by Materials Project

description: (Li)2NaN crystallizes in the hexagonal P6/mmm space group. The structure is one-dimensional and consists of two lithium molecules and one NaN ribbon oriented in the (0, 0, 1) direction. In the NaN ribbon, Na1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Na–N bond lengths are 2.06 Å. N3- is bonded in a linear geometry to two equivalent Na1+ atoms.
DOI: 10.17188/1276017
title: Materials Data on Ti(AlCl4)2 by Materials Project

description: Ti(AlCl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Ti(AlCl4)2 ribbons oriented in the (1, 0, 0) direction. Ti2+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with two equivalent AlCl4 tetrahedra and edges with two equivalent AlCl4 tetrahedra. There are a spread of Ti–Cl bond distances ranging from 2.55–2.58 Å. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one TiCl6 octahedra and an edgeedge with one TiCl6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Al–Cl bond distances ranging from 2.10–2.20 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ti2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ti2+ and one Al3+ atom.
DOI: 10.17188/1276018
title: Materials Data on HoGa3 by Materials Project

description: HoGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ga atoms to form a mixture of face and corner-sharing HoGa12 cuboctahedra. There are six shorter (2.98 Å) and six longer (3.09 Å) Ho–Ga bond lengths. In the second Ho site, Ho is bonded to twelve Ga atoms to form a mixture of face and corner-sharing HoGa12 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 3.01–3.08 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Ho and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.92–3.08 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Ho and six Ga atoms. Both Ga–Ga bond lengths are 2.71 Å.