cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199082
title: Materials Data on CuBr by Materials Project

description: CuBr is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CuBr sheet oriented in the (0, 0, 1) direction. Cu1+ is bonded to four equivalent Br1- atoms to form a mixture of edge and corner-sharing CuBr4 tetrahedra. All Cu–Br bond lengths are 2.52 Å. Br1- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms.
DOI: 10.17188/1199083
title: Materials Data on PuCl3 by Materials Project

description: PuCl3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Pu3+ is bonded in a 9-coordinate geometry to nine equivalent Cl1- atoms. There are six shorter (2.88 Å) and three longer (2.94 Å) Pu–Cl bond lengths. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Pu3+ atoms.
DOI: 10.17188/1199084
title: Materials Data on AgI by Materials Project

description: AgI is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent I1- atoms to form a mixture of edge and corner-sharing AgI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–I bond lengths are 3.08 Å. I1- is bonded to six equivalent Ag1+ atoms to form a mixture of edge and corner-sharing IAg6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199085
title: Materials Data on La2O3 by Materials Project

description: La2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of La–O bond distances ranging from 2.42–2.50 Å. In the second La3+ site, La3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All La–O bond lengths are 2.45 Å. O2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1199086
title: Materials Data on TbBi by Materials Project

description: BiTb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded to six equivalent Bi atoms to form a mixture of edge and corner-sharing TbBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Bi bond lengths are 3.18 Å. Bi is bonded to six equivalent Tb atoms to form a mixture of edge and corner-sharing BiTb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199087
title: Materials Data on AgCl by Materials Project

description: AgCl is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent Cl1- atoms to form a mixture of corner and edge-sharing AgCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.81 Å. Cl1- is bonded to six equivalent Ag1+ atoms to form a mixture of corner and edge-sharing ClAg6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199088
title: Materials Data on BiPt by Materials Project

description: PtBi is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2- is bonded to six equivalent Bi2+ atoms to form a mixture of distorted edge and corner-sharing PtBi6 pentagonal pyramids. All Pt–Bi bond lengths are 2.90 Å. Bi2+ is bonded to six equivalent Pt2- atoms to form a mixture of edge, face, and corner-sharing BiPt6 octahedra. The corner-sharing octahedral tilt angles are 45°.
DOI: 10.17188/1199089
title: Materials Data on NaBi by Materials Project

description: NaBi is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na is bonded to eight equivalent Bi atoms to form a mixture of distorted face, edge, and corner-sharing NaBi8 cuboctahedra. All Na–Bi bond lengths are 3.46 Å. Bi is bonded to eight equivalent Na atoms to form a mixture of distorted face, edge, and corner-sharing BiNa8 cuboctahedra.
DOI: 10.17188/1199090
title: Materials Data on AgI by Materials Project

description: AgI is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent I1- atoms to form corner-sharing AgI4 tetrahedra. All Ag–I bond lengths are 2.88 Å. I1- is bonded to four equivalent Ag1+ atoms to form corner-sharing IAg4 tetrahedra.
DOI: 10.17188/1199091
title: Materials Data on LaBi by Materials Project

description: LaBi is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded to six equivalent Bi atoms to form a mixture of edge and corner-sharing LaBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–Bi bond lengths are 3.33 Å. Bi is bonded to six equivalent La atoms to form a mixture of edge and corner-sharing BiLa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199092
title: Materials Data on MnSe by Materials Project

description: MnSe is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form corner-sharing MnSe4 tetrahedra. All Mn–Se bond lengths are 2.58 Å. Se2- is bonded to four equivalent Mn2+ atoms to form corner-sharing SeMn4 tetrahedra.
DOI: 10.17188/1199093
title: Materials Data on Rb4CdCl6 by Materials Project

description: Rb4CdCl6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All Rb–Cl bond lengths are 3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.55 Å. Cd2+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Cd–Cl bond lengths are 2.70 Å. Cl1- is bonded to five Rb1+ and one Cd2+ atom to form a mixture of distorted corner, edge, and face-sharing ClRb5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
DOI: 10.17188/1199094
title: Materials Data on KInBr4 by Materials Project

description: KInBr4 is Zircon-like structured and crystallizes in the orthorhombic Pnna 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 3.50–3.60 Å. In3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.55 Å) and two longer (2.56 Å) In–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one In3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one In3+ atom.
DOI: 10.17188/1199095
title: Materials Data on K2PtCl4 by Materials Project

description: K2PtCl4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.30 Å. Pt2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Pt–Cl bond lengths are 2.33 Å. Cl1- is bonded to four equivalent K1+ and one Pt2+ atom to form a mixture of distorted edge, face, and corner-sharing ClK4Pt square pyramids.
DOI: 10.17188/1199096
title: Materials Data on CsBrF by Materials Project

description: CsBrF crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to four equivalent Br and five equivalent F atoms to form distorted CsBr4F5 square pyramids that share corners with four equivalent FCs5Br octahedra, edges with eight equivalent CsBr4F5 square pyramids, and faces with four equivalent CsBr4F5 square pyramids. The corner-sharing octahedral tilt angles are 125°. All Cs–Br bond lengths are 3.81 Å. There are one shorter (2.97 Å) and four longer (3.12 Å) Cs–F bond lengths. Br is bonded in a 1-coordinate geometry to four equivalent Cs, one Br, and one F atom. The Br–Br bond length is 2.41 Å. The Br–F bond length is 2.49 Å. F is bonded to five equivalent Cs and one Br atom to form FCs5Br octahedra that share corners with four equivalent FCs5Br octahedra, corners with four equivalent CsBr4F5 square pyramids, and edges with eight equivalent FCs5Br octahedra. The corner-sharing octahedral tilt angles are 10°.
DOI: 10.17188/1199097
title: Materials Data on Ca2NCl by Materials Project

description: Ca2NCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing CaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.45 Å. All Ca–Cl bond lengths are 2.97 Å. N3- is bonded to six equivalent Ca2+ atoms to form NCa6 octahedra that share corners with six equivalent ClCa6 octahedra, edges with six equivalent NCa6 octahedra, and edges with six equivalent ClCa6 octahedra. The corner-sharing octahedral tilt angles are 14°. Cl1- is bonded to six equivalent Ca2+ atoms to form distorted ClCa6 octahedra that share corners with six equivalent NCa6 octahedra, edges with six equivalent NCa6 octahedra, and edges with six equivalent ClCa6 octahedra. The corner-sharing octahedral tilt angles are 14°.
DOI: 10.17188/1199098
title: Materials Data on Na4I2O by Materials Project

description: Na4OI2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one O2- and five equivalent I1- atoms. The Na–O bond length is 2.30 Å. There are one shorter (3.29 Å) and four longer (3.33 Å) Na–I bond lengths. In the second Na1+ site, Na1+ is bonded in a linear geometry to two equivalent O2- and four equivalent I1- atoms. Both Na–O bond lengths are 2.35 Å. All Na–I bond lengths are 3.41 Å. O2- is bonded to six Na1+ atoms to form corner-sharing ONa6 octahedra. The corner-sharing octahedral tilt angles are 0°. I1- is bonded in a 9-coordinate geometry to nine Na1+ atoms.
DOI: 10.17188/1199099
title: Materials Data on BiClO by Materials Project

description: BiOCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiOCl sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Cl bond lengths are 3.09 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.
DOI: 10.7302/m2s9-yt26
title: Computed tomography voxel dataset for UMMZ:mammals:99103-Desmodus rotundus-WholeBody
DOI: 10.17188/1199100
title: Materials Data on Al3Ir by Materials Project

description: IrAl3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ir is bonded in a 5-coordinate geometry to eleven Al atoms. There are a spread of Ir–Al bond distances ranging from 2.48–2.82 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a trigonal planar geometry to three equivalent Ir and six equivalent Al atoms. All Al–Al bond lengths are 2.82 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to four equivalent Ir and seven Al atoms. There are one shorter (2.66 Å) and three longer (2.77 Å) Al–Al bond lengths.
DOI: 10.17188/1199101
title: Materials Data on CaCuBi by Materials Project

description: CaCuBi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to six equivalent Cu and six equivalent Bi atoms to form a mixture of edge and face-sharing CaCu6Bi6 cuboctahedra. All Ca–Cu bond lengths are 3.38 Å. All Ca–Bi bond lengths are 3.38 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Bi atoms. All Cu–Bi bond lengths are 2.66 Å. Bi is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent Cu atoms.
DOI: 10.17188/1199102
title: Materials Data on BaBiO3 by Materials Project

description: BaBiO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.16 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are four shorter (2.31 Å) and two longer (2.32 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. All Bi–O bond lengths are 2.18 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two Bi atoms. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms.
DOI: 10.17188/1199103
title: Materials Data on TeRhCl by Materials Project

description: RhTeCl is Calaverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two RhTeCl sheets oriented in the (1, 0, 0) direction. Rh3+ is bonded to three equivalent Te2- and three equivalent Cl1- atoms to form edge-sharing RhTe3Cl3 octahedra. There are two shorter (2.58 Å) and one longer (2.59 Å) Rh–Te bond lengths. There are one shorter (2.54 Å) and two longer (2.59 Å) Rh–Cl bond lengths. Te2- is bonded in a 3-coordinate geometry to three equivalent Rh3+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Rh3+ atoms.
DOI: 10.17188/1199104
title: Materials Data on K2ReCl6 by Materials Project

description: K2ReCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with four equivalent ReCl6 octahedra. All K–Cl bond lengths are 3.58 Å. Re4+ is bonded to six equivalent Cl1- atoms to form ReCl6 octahedra that share faces with eight equivalent KCl12 cuboctahedra. All Re–Cl bond lengths are 2.38 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Re4+ atom.
DOI: 10.17188/1199105
title: Materials Data on CaNi2 by Materials Project

description: CaNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Ca–Ni bond lengths are 2.97 Å. Ni is bonded to six equivalent Ca and six equivalent Ni atoms to form a mixture of edge, face, and corner-sharing NiCa6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å.
DOI: 10.17188/1199106
title: Materials Data on CsNiCl3 by Materials Project

description: CsNiCl3 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 NiCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent NiCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (3.66 Å) and six longer (3.79 Å) Cs–Cl bond lengths. Ni2+ is bonded to six equivalent Cl1- atoms to form NiCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent NiCl6 octahedra. All Ni–Cl bond lengths are 2.41 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1199107
title: Materials Data on BaIF by Materials Project

description: BaFI is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to five equivalent I1- and four equivalent F1- atoms. There are four shorter (3.64 Å) and one longer (3.89 Å) Ba–I bond lengths. All Ba–F bond lengths are 2.74 Å. I1- is bonded in a 9-coordinate geometry to five equivalent Ba2+ and four equivalent F1- atoms. All I–F bond lengths are 3.68 Å. F1- is bonded to four equivalent Ba2+ and four equivalent I1- atoms to form a mixture of distorted face and edge-sharing FBa4I4 tetrahedra.
DOI: 10.17188/1199108
title: Materials Data on CeClO by Materials Project

description: CeOCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ce–O bond lengths are 2.36 Å. All Ce–Cl bond lengths are 3.18 Å. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ce3+ atoms.
DOI: 10.17188/1199109
title: Materials Data on YbCuBi by Materials Project

description: YbCuBi crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Bi atoms. There are three shorter (2.97 Å) and three longer (3.68 Å) Yb–Cu bond lengths. There are three shorter (3.20 Å) and three longer (3.37 Å) Yb–Bi bond lengths. Cu is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Bi atoms. There are three shorter (2.78 Å) and one longer (3.03 Å) Cu–Bi bond lengths. Bi is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Cu atoms.
DOI: 10.17188/1199110
title: Materials Data on LiIO3 by Materials Project

description: LiIO3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form face-sharing LiO6 octahedra. There are three shorter (2.11 Å) and three longer (2.18 Å) Li–O bond lengths. O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms.
DOI: 10.17188/1199111
title: Materials Data on K2PdCl4 by Materials Project

description: K2PdCl4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.30 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Pd–Cl bond lengths are 2.33 Å. Cl1- is bonded to four equivalent K1+ and one Pd2+ atom to form a mixture of distorted face, edge, and corner-sharing ClK4Pd square pyramids.
DOI: 10.17188/1199112
title: Materials Data on SrClF by Materials Project

description: SrFCl is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to five equivalent Cl1- and four equivalent F1- atoms. There are one shorter (3.10 Å) and four longer (3.15 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.52 Å. Cl1- is bonded in a 5-coordinate geometry to five equivalent Sr2+ atoms. F1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing FSr4 tetrahedra.
DOI: 10.17188/1199113
title: Materials Data on KBrO3 by Materials Project

description: KBrO3 is Potassium chlorate-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.90 Å) and six longer (3.13 Å) K–O bond lengths. O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Br5+ atom. The O–Br bond length is 1.69 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms.
DOI: 10.17188/1199114
title: Materials Data on AgClO2 by Materials Project

description: AgO2Cl crystallizes in the orthorhombic Pcca space group. The structure is two-dimensional and consists of one AgO2Cl sheet oriented in the (0, 0, 1) direction. Ag is bonded to six equivalent O atoms to form a mixture of distorted edge and corner-sharing AgO6 pentagonal pyramids. There are a spread of Ag–O bond distances ranging from 2.45–2.66 Å. O is bonded to three equivalent Ag and one Cl atom to form a mixture of edge and corner-sharing OAg3Cl trigonal pyramids. The O–Cl bond length is 1.60 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.
DOI: 10.17188/1199115
title: Materials Data on Ni3P by Materials Project

description: Ni3P crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a water-like geometry to two equivalent P3- atoms. There are one shorter (2.21 Å) and one longer (2.26 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent P3- atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.35 Å. In the third Ni1+ site, Ni1+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.33 Å. P3- is bonded in a 9-coordinate geometry to nine Ni1+ atoms.
DOI: 10.17188/1199116
title: Materials Data on YbCuBi by Materials Project

description: YbCuBi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to six equivalent Cu and six equivalent Bi atoms to form a mixture of edge and face-sharing YbCu6Bi6 cuboctahedra. All Yb–Cu bond lengths are 3.32 Å. All Yb–Bi bond lengths are 3.32 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Bi atoms. All Cu–Bi bond lengths are 2.65 Å. Bi is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Cu atoms.
DOI: 10.17188/1199117
title: Materials Data on Li2ZnCl4 by Materials Project

description: Li2ZnCl4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent ZnCl4 tetrahedra and edges with six equivalent LiCl6 octahedra. All Li–Cl bond lengths are 2.57 Å. Zn2+ is bonded to four equivalent Cl1- atoms to form ZnCl4 tetrahedra that share corners with twelve equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Zn–Cl bond lengths are 2.32 Å. Cl1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one Zn2+ atom.