cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274729
title: Materials Data on LuNiGe by Materials Project

description: LuNiGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 2-coordinate geometry to five Ni and six Ge atoms. There are a spread of Lu–Ni bond distances ranging from 2.96–3.41 Å. There are two shorter (2.85 Å) and four longer (3.09 Å) Lu–Ge bond lengths. In the second Lu site, Lu is bonded in a 11-coordinate geometry to six Ni and five Ge atoms. There are a spread of Lu–Ni bond distances ranging from 2.81–3.16 Å. There are a spread of Lu–Ge bond distances ranging from 2.94–3.11 Å. In the third Lu site, Lu is bonded in a 2-coordinate geometry to six equivalent Ni and eight Ge atoms. All Lu–Ni bond lengths are 3.06 Å. There are a spread of Lu–Ge bond distances ranging from 2.85–3.28 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to five Lu, two equivalent Ni, and three Ge atoms. Both Ni–Ni bond lengths are 2.37 Å. There are two shorter (2.37 Å) and one longer (2.38 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Lu and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.35–2.54 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Lu and two equivalent Ni atoms. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Lu and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Lu and three Ni atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Lu, three equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.70 Å.
DOI: 10.17188/1274730
title: Materials Data on CsReBrCl3 by Materials Project

description: CsReBrCl3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to two equivalent Br1- and nine Cl1- atoms. Both Cs–Br bond lengths are 3.85 Å. There are a spread of Cs–Cl bond distances ranging from 3.45–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four Br1- and eight Cl1- atoms. There are two shorter (3.86 Å) and two longer (3.94 Å) Cs–Br bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.58–4.01 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to one Br1- and nine Cl1- atoms. The Cs–Br bond length is 3.89 Å. There are a spread of Cs–Cl bond distances ranging from 3.46–4.01 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to two equivalent Br1- and three Cl1- atoms to form corner-sharing ReBr2Cl3 square pyramids. Both Re–Br bond lengths are 2.58 Å. There are two shorter (2.34 Å) and one longer (2.63 Å) Re–Cl bond lengths. In the second Re3+ site, Re3+ is bonded to two Br1- and three Cl1- atoms to form corner-sharing ReBr2Cl3 square pyramids. There are one shorter (2.57 Å) and one longer (2.58 Å) Re–Br bond lengths. There are a spread of Re–Cl bond distances ranging from 2.33–2.63 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to three Cs1+ and two equivalent Re3+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two Cs1+ and two Re3+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to three Cs1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+ and one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom.
DOI: 10.17188/1274731
title: Materials Data on K2Hg(PSe3)2 by Materials Project

description: K2Hg(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.62 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.51 Å. Hg2+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.66–2.77 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.25 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.26 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Hg2+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Hg2+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Hg2+, and one P4+ atom.
DOI: 10.17188/1274733
title: Materials Data on RbCuCl3 by Materials Project

description: RbCuCl3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.89 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.30–2.83 Å. In the second Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form distorted face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.89 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three equivalent Rb1+ and two Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and two Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and two Cu2+ atoms.
DOI: 10.17188/1274734
title: Materials Data on CsAuN12 by Materials Project

description: CsAuN12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.33–3.50 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four N+0.33- atoms. There are two shorter (2.06 Å) and two longer (2.09 Å) Au–N bond lengths. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one N+0.33- atom. The N–N bond length is 1.16 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.16 Å) and one longer (1.22 Å) N–N bond length. In the third N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Cs1+, one Au3+, and one N+0.33- atom. The N–N bond length is 1.22 Å. In the fourth N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Au3+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.
DOI: 10.17188/1274779
title: Materials Data on OsN2 by Materials Project

description: OsN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Os6+ is bonded to six N3- atoms to form OsN6 octahedra that share corners with eight equivalent OsN6 octahedra, corners with six NOs3N tetrahedra, and edges with two equivalent OsN6 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Os–N bond distances ranging from 2.06–2.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Os6+ and one N3- atom to form distorted NOs3N tetrahedra that share corners with three equivalent OsN6 octahedra, corners with thirteen NOs3N tetrahedra, and an edgeedge with one NOs3N tetrahedra. The corner-sharing octahedra tilt angles range from 64–69°. The N–N bond length is 1.43 Å. In the second N3- site, N3- is bonded to three equivalent Os6+ and one N3- atom to form distorted NOs3N tetrahedra that share corners with three equivalent OsN6 octahedra, corners with thirteen NOs3N tetrahedra, and an edgeedge with one NOs3N tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°.
DOI: 10.17188/1274780
title: Materials Data on LiEu2CBr3N2 by Materials Project

description: LiEu2CN2Br3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Br1- atoms to form corner-sharing LiBr6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Li–Br bond lengths are 2.79 Å. Eu2+ is bonded in a 6-coordinate geometry to three equivalent N3- and six equivalent Br1- atoms. All Eu–N bond lengths are 2.56 Å. There are three shorter (3.24 Å) and three longer (3.61 Å) Eu–Br bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded to three equivalent Eu2+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NEu3C tetrahedra. Br1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and four equivalent Eu2+ atoms.
DOI: 10.17188/1274781
title: Materials Data on RbCrCl3 by Materials Project

description: RbCrCl3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.45–3.72 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.45–3.98 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.39–2.83 Å. In the second Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.38–2.83 Å. In the third Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.40–2.80 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cr2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms.
DOI: 10.17188/1274782
title: Materials Data on ZrTe by Materials Project

description: ZrTe is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent Te2- atoms to form a mixture of distorted corner, edge, and face-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Zr–Te bond distances ranging from 2.89–3.08 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Zr2+ atoms.
DOI: 10.17188/1274783
title: Materials Data on Na6ZnSn2 by Materials Project

description: Na6ZnSn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a distorted trigonal planar geometry to two equivalent Na and three equivalent Sn atoms. There are one shorter (3.28 Å) and one longer (3.49 Å) Na–Na bond lengths. There are one shorter (3.26 Å) and two longer (3.30 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 1-coordinate geometry to one Na and four equivalent Sn atoms. The Na–Na bond length is 3.25 Å. There are a spread of Na–Sn bond distances ranging from 3.18–3.74 Å. In the third Na site, Na is bonded in a 3-coordinate geometry to five Na, three equivalent Zn, and three equivalent Sn atoms. Both Na–Na bond lengths are 3.22 Å. There are one shorter (3.13 Å) and two longer (3.47 Å) Na–Zn bond lengths. There are two shorter (3.34 Å) and one longer (3.55 Å) Na–Sn bond lengths. Zn is bonded in a 4-coordinate geometry to six equivalent Na and two equivalent Sn atoms. Both Zn–Sn bond lengths are 2.61 Å. Sn is bonded in a 11-coordinate geometry to ten Na and one Zn atom.
DOI: 10.17188/1274784
title: Materials Data on Si3N4 by Materials Project

description: Si3N4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Si–N bond distances ranging from 1.79–2.12 Å. In the second Si4+ site, Si4+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing SiN5 trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.77–1.94 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to three Si4+ atoms. In the second N3- site, N3- is bonded to four Si4+ atoms to form distorted corner-sharing NSi4 trigonal pyramids. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Si4+ and one N3- atom. The N–N bond length is 1.27 Å. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Si4+ and one N3- atom.
DOI: 10.17188/1274787
title: Materials Data on YInPd2 by Materials Project

description: YPd2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Y–Pd bond lengths are 2.95 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent In atoms. All Pd–In bond lengths are 2.95 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1274788
title: Materials Data on Pr3SiSe2N3 by Materials Project

description: Pr3SiN3Se2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four N3- and three Se2- atoms. There are a spread of Pr–N bond distances ranging from 2.46–2.64 Å. There are a spread of Pr–Se bond distances ranging from 3.09–3.21 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Se2- atoms. There are one shorter (2.33 Å) and one longer (2.38 Å) Pr–N bond lengths. There are a spread of Pr–Se bond distances ranging from 3.05–3.41 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two N3- and five Se2- atoms. There are one shorter (2.36 Å) and one longer (2.54 Å) Pr–N bond lengths. There are a spread of Pr–Se bond distances ranging from 2.99–3.47 Å. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.80 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three Pr3+ and one Si4+ atom to form distorted NPr3Si tetrahedra that share corners with two equivalent NPr3Si tetrahedra and an edgeedge with one NPr4Si trigonal bipyramid. In the second N3- site, N3- is bonded to four Pr3+ and one Si4+ atom to form distorted NPr4Si trigonal bipyramids that share corners with two equivalent NPr4Si trigonal bipyramids, an edgeedge with one NPr3Si tetrahedra, and edges with two equivalent NPr4Si trigonal bipyramids. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Pr3+ and two equivalent Si4+ atoms. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Pr3+ atoms.
DOI: 10.17188/1274789
title: Materials Data on Ce2Ga12Pd by Materials Project

description: Ce2PdGa12 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fourteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.21–3.41 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pd–Ga bond lengths are 2.58 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.44 Å) and four longer (2.64 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Pd, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to one Ce and three Ga atoms. The Ga–Ga bond length is 2.59 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms.
DOI: 10.17188/1274790
title: Materials Data on RbCrCl3 by Materials Project

description: RbCrCl3 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 3.45–3.60 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are two shorter (2.39 Å) and four longer (2.61 Å) Cr–Cl bond lengths. In the second Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are four shorter (2.42 Å) and two longer (2.75 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms.
DOI: 10.17188/1274791
title: Materials Data on Ag2Se by Materials Project

description: Ag2Se crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Ag1+ and three equivalent Se2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.70–2.90 Å. There are a spread of Ag–Se bond distances ranging from 2.63–2.92 Å. In the second Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to four Ag1+ and six equivalent Se2- atoms. Both Ag–Ag bond lengths are 2.80 Å. There are four shorter (3.05 Å) and two longer (3.18 Å) Ag–Se bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to four Ag1+ and six equivalent Se2- atoms. Both Ag–Ag bond lengths are 2.85 Å. There are a spread of Ag–Se bond distances ranging from 3.03–3.17 Å. Se2- is bonded in a 9-coordinate geometry to nine Ag1+ atoms.
DOI: 10.17188/1274792
title: Materials Data on Tl2CdGeTe4 by Materials Project

description: CdTl2GeTe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Te2- atoms to form distorted CdTe4 tetrahedra that share edges with two equivalent GeTe4 tetrahedra. All Cd–Te bond lengths are 2.90 Å. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight equivalent Te2- atoms. Both Tl–Tl bond lengths are 3.59 Å. There are four shorter (3.57 Å) and four longer (3.75 Å) Tl–Te bond lengths. Ge4+ is bonded to four equivalent Te2- atoms to form GeTe4 tetrahedra that share edges with two equivalent CdTe4 tetrahedra. All Ge–Te bond lengths are 2.65 Å. Te2- is bonded in a 6-coordinate geometry to one Cd2+, four equivalent Tl1+, and one Ge4+ atom.
DOI: 10.17188/1274793
title: Materials Data on MnSbRh by Materials Project

description: MnRhSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a 4-coordinate geometry to six equivalent Rh and four equivalent Sb atoms. All Mn–Rh bond lengths are 3.06 Å. All Mn–Sb bond lengths are 2.65 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Mn and four equivalent Sb atoms. All Rh–Sb bond lengths are 2.65 Å. Sb is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Rh atoms.
DOI: 10.17188/1274794
title: Materials Data on BaSbAu by Materials Project

description: BaAuSb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Au1+ and six equivalent Sb3- atoms to form a mixture of edge and face-sharing BaSb6Au6 cuboctahedra. All Ba–Au bond lengths are 3.67 Å. All Ba–Sb bond lengths are 3.67 Å. Au1+ is bonded in a distorted trigonal planar geometry to six equivalent Ba2+ and three equivalent Sb3- atoms. All Au–Sb bond lengths are 2.80 Å. Sb3- is bonded in a distorted trigonal planar geometry to six equivalent Ba2+ and three equivalent Au1+ atoms.
DOI: 10.17188/1274795
title: Materials Data on La(AlBr4)3 by Materials Project

description: La(AlBr4)3 crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one La(AlBr4)3 ribbon oriented in the (0, 0, 1) direction. La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 3.02–3.20 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.27–2.41 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.33 Å) and two longer (2.34 Å) Al–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one La3+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to one La3+ and one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one La3+ and one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one La3+ and one Al3+ atom.