cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709564
title: Materials Data on EuNb2O6 by Materials Project

description: EuNb2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.53–2.63 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of Nb–O bond distances ranging from 1.94–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–45°. There are a spread of Nb–O bond distances ranging from 1.93–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Eu2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu2+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu2+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu2+ and two Nb5+ atoms.
DOI: 10.17188/1709565
title: Materials Data on Ta3O7F by Materials Project

description: Ta3O7F crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four equivalent O2- and two equivalent F1- atoms to form TaO4F2 octahedra that share corners with two equivalent TaO4F2 octahedra, corners with four equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.95 Å. Both Ta–F bond lengths are 1.97 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO4F2 octahedra, corners with three equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO4F2 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ta–O bond distances ranging from 1.92–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1709566
title: Materials Data on TaNCl6 by Materials Project

description: (TaCl6)2N2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonia molecules and four TaCl6 clusters. In each TaCl6 cluster, Ta5+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Ta–Cl bond lengths are 2.36 Å. Cl1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1709567
title: Materials Data on YTc2Cl8O9 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: 10.17188/1709569
title: Materials Data on BaFe2F7 by Materials Project

description: BaFe2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.18 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–F bond distances ranging from 2.08–2.18 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–F bond distances ranging from 1.93–2.01 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Fe+2.50+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Fe+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Fe+2.50+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Fe+2.50+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Fe+2.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Fe+2.50+ atoms.
DOI: 10.17188/1709570
title: Materials Data on Ru(IN3)2 by Materials Project

description: Ru(N3I)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ru4+ is bonded to six equivalent N+0.33- atoms to form RuN6 octahedra that share faces with eight equivalent IN12 cuboctahedra. All Ru–N bond lengths are 1.96 Å. N+0.33- is bonded in a single-bond geometry to one Ru4+ and four equivalent I1- atoms. All N–I bond lengths are 2.74 Å. I1- is bonded to twelve equivalent N+0.33- atoms to form IN12 cuboctahedra that share corners with twelve equivalent IN12 cuboctahedra, faces with six equivalent IN12 cuboctahedra, and faces with four equivalent RuN6 octahedra.
DOI: 10.17188/1709572
title: Materials Data on Li2CoCSO7 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: 10.17188/1709574
title: Materials Data on SmEu3 by Materials Project

description: Eu3Sm is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded to eight equivalent Eu and four equivalent Sm atoms to form EuSm4Eu8 cuboctahedra that share corners with four equivalent SmEu12 cuboctahedra, corners with fourteen equivalent EuSm4Eu8 cuboctahedra, edges with six equivalent SmEu12 cuboctahedra, edges with twelve equivalent EuSm4Eu8 cuboctahedra, faces with four equivalent SmEu12 cuboctahedra, and faces with sixteen equivalent EuSm4Eu8 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.79–3.91 Å. There are two shorter (3.81 Å) and two longer (3.85 Å) Eu–Sm bond lengths. Sm is bonded to twelve equivalent Eu atoms to form SmEu12 cuboctahedra that share corners with six equivalent SmEu12 cuboctahedra, corners with twelve equivalent EuSm4Eu8 cuboctahedra, edges with eighteen equivalent EuSm4Eu8 cuboctahedra, faces with eight equivalent SmEu12 cuboctahedra, and faces with twelve equivalent EuSm4Eu8 cuboctahedra.
DOI: 10.17188/1709576
title: Materials Data on Co3P2H2O9 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: 10.17188/1709577
title: Materials Data on BiIrS by Materials Project

description: IrBiS is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ir is bonded to three equivalent Bi and three equivalent S atoms to form IrBi3S3 octahedra that share corners with twelve equivalent IrBi3S3 octahedra, corners with three equivalent BiIr3S tetrahedra, and corners with three equivalent SBiIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Ir–Bi bond lengths are 2.71 Å. All Ir–S bond lengths are 2.47 Å. Bi is bonded to three equivalent Ir and one S atom to form distorted BiIr3S tetrahedra that share corners with three equivalent IrBi3S3 octahedra, corners with six equivalent BiIr3S tetrahedra, and corners with nine equivalent SBiIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Bi–S bond length is 2.66 Å. S is bonded to three equivalent Ir and one Bi atom to form SBiIr3 trigonal pyramids that share corners with three equivalent IrBi3S3 octahedra, corners with nine equivalent BiIr3S tetrahedra, and corners with six equivalent SBiIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.
DOI: 10.17188/1709578
title: Materials Data on CaLaFeO4 by Materials Project

description: CaLaFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.79 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.79 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Fe–O bond distances ranging from 1.96–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, four equivalent La3+, and one Fe3+ atom to form distorted OCaLa4Fe octahedra that share corners with seventeen OCa2La2Fe2 octahedra, edges with eight OCaLa4Fe octahedra, and faces with four equivalent OCa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Ca2+, one La3+, and one Fe3+ atom to form distorted OCa4LaFe octahedra that share corners with seventeen OCa2La2Fe2 octahedra, edges with eight OCaLa4Fe octahedra, and faces with four equivalent OCa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent La3+, and two equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 7–52°.
DOI: 10.17188/1709579
title: Materials Data on Te2W2N2O15 by Materials Project

description: (WTeO6)4(N2)2(O2)3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional and consists of four ammonia molecules, two trioxidane molecules, and one WTeO6 framework. In the WTeO6 framework, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There is two shorter (1.93 Å) and four longer (1.95 Å) W–O bond length. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Te–O bond distances ranging from 1.94–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.
DOI: 10.17188/1709580
title: Materials Data on Ca(AlSn)2 by Materials Project

description: Ca(AlSn)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to six equivalent Sn atoms to form CaSn6 octahedra that share corners with twelve equivalent AlSn4 tetrahedra, edges with six equivalent CaSn6 octahedra, and edges with six equivalent AlSn4 tetrahedra. All Ca–Sn bond lengths are 3.25 Å. Al is bonded to four equivalent Sn atoms to form AlSn4 tetrahedra that share corners with six equivalent CaSn6 octahedra, corners with six equivalent AlSn4 tetrahedra, edges with three equivalent CaSn6 octahedra, and edges with three equivalent AlSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are three shorter (2.76 Å) and one longer (2.83 Å) Al–Sn bond lengths. Sn is bonded to three equivalent Ca and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SnCa3Al4 pentagonal bipyramids.
DOI: 10.17188/1709581
title: Materials Data on KReN2 by Materials Project

description: KReN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 3.11–3.26 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.91–3.21 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.89 Å) Re–N bond length. In the second Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.86–1.92 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three K1+ and two equivalent Re5+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to three K1+ and two Re5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to three K1+ and two Re5+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four K1+ and two equivalent Re5+ atoms.
DOI: 10.17188/1709582
title: Materials Data on Si(SnS2)2 by Materials Project

description: Sn2SiS4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sn2SiS4 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.67–3.13 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.68–2.85 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Sn2+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Sn2+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Sn2+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sn2+ and one Si4+ atom.
DOI: 10.17188/1709585
title: Materials Data on Sr3W by Materials Project

description: Sr3W is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Sr and four equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing SrSr4W4 tetrahedra. All Sr–Sr bond lengths are 3.58 Å. All Sr–W bond lengths are 3.58 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Sr and six equivalent W atoms. All Sr–W bond lengths are 4.13 Å. W is bonded in a distorted body-centered cubic geometry to fourteen Sr atoms.
DOI: 10.17188/1709587
title: Materials Data on Li2V2OF6 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: 10.17188/1709588
title: Materials Data on Cs2HgBiBr6 by Materials Project

description: Cs2HgBiBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent BiBr6 octahedra. All Cs–Br bond lengths are 4.15 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent BiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.99 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.88 Å. Br1- is bonded to four equivalent Cs1+, one Hg1+, and one Bi3+ atom to form a mixture of distorted edge, face, and corner-sharing BrCs4HgBi octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1709589
title: Materials Data on NdEu2TaO6 by Materials Project

description: Eu2NdTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, faces with four equivalent NdO6 octahedra, and faces with four equivalent TaO6 octahedra. All Eu–O bond lengths are 3.04 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.30 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent NdO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu2+, one Nd3+, and one Ta5+ atom.
DOI: 10.17188/1709590
title: Materials Data on Sr2NiClO3 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: 10.17188/1709591
title: Materials Data on ScMnO3 by Materials Project

description: ScMnO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.55 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Mn–O bond distances ranging from 1.93–2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc3+ and two Mn3+ atoms to form distorted corner-sharing OSc2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two Mn3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sc3+ and two Mn3+ atoms.
DOI: 10.17188/1709592
title: Materials Data on V4(OF3)3 by Materials Project

description: V4(OF3)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. There is one shorter (1.80 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.00 Å. In the second V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.95–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+3.75+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+3.75+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+3.75+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+3.75+ atoms.
DOI: 10.17188/1709593
title: Materials Data on Ce(AlBr4)3 by Materials Project

description: Ce(AlBr4)3 crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one Ce(AlBr4)3 ribbon oriented in the (0, 0, 1) direction. Ce3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ce–Br bond distances ranging from 2.99–3.20 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 distorted L-shaped geometry to one Ce3+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ce3+ and one Al3+ atom. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to one Ce3+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ce3+ and one Al3+ atom.