cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1690581
title: Materials Data on Li7BiN4 by Materials Project

description: Li7BiN4 is alpha bismuth trifluoride-derived structured and crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra, edges with two equivalent BiN4 tetrahedra, and edges with four LiN4 tetrahedra. All Li–N bond lengths are 2.19 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two BiN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one BiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.32 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent BiN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.19 Å. In the fourth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four BiN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There are one shorter (2.15 Å) and three longer (2.21 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent BiN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one BiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are two shorter (2.11 Å) and two longer (2.31 Å) Li–N bond lengths. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to four equivalent N3- atoms to form BiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six equivalent LiN4 tetrahedra. All Bi–N bond lengths are 2.16 Å. In the second Bi5+ site, Bi5+ is bonded to four N3- atoms to form BiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. All Bi–N bond lengths are 2.17 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Bi5+ atom. In the second N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Bi5+ atom. There are a spread of N–Li bond distances ranging from 2.11–2.31 Å. The N–Bi bond length is 2.16 Å. In the third N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Bi5+ atom. In the fourth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Bi5+ atom. There are a spread of N–Li bond distances ranging from 2.09–2.32 Å. In the fifth N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Bi5+ atom. There are a spread of N–Li bond distances ranging from 2.09–2.32 Å. The N–Bi bond length is 2.17 Å.
DOI: 10.17188/1690582
title: Materials Data on MnRu by Materials Project

description: RuMn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mn is bonded to six equivalent Ru atoms to form a mixture of distorted face, edge, and corner-sharing MnRu6 cuboctahedra. All Mn–Ru bond lengths are 2.56 Å. Ru is bonded to six equivalent Mn atoms to form a mixture of distorted face, edge, and corner-sharing RuMn6 cuboctahedra.
DOI: 10.17188/1690583
title: Materials Data on Li5MnHO4 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: 10.17188/1690585
title: Materials Data on Sr3Mg by Materials Project

description: Sr3Mg crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to ten Sr and two equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing SrSr10Mg2 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.89–4.22 Å. Both Sr–Mg bond lengths are 3.90 Å. In the second Sr site, Sr is bonded to eight Sr and four equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing SrSr8Mg4 cuboctahedra. There are two shorter (4.01 Å) and two longer (4.22 Å) Sr–Sr bond lengths. All Sr–Mg bond lengths are 3.95 Å. In the third Sr site, Sr is bonded to eight Sr and four equivalent Mg atoms to form distorted SrSr8Mg4 cuboctahedra that share corners with ten equivalent SrSr8Mg4 cuboctahedra, edges with fourteen SrSr10Mg2 cuboctahedra, and faces with sixteen SrSr10Mg2 cuboctahedra. Both Sr–Sr bond lengths are 4.22 Å. There are two shorter (3.97 Å) and two longer (4.04 Å) Sr–Mg bond lengths. Mg is bonded in a 10-coordinate geometry to ten Sr atoms.
DOI: 10.17188/1690586
title: Materials Data on Ti10CuSn6 by Materials Project

description: Ti10CuSn6 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.75 Å. All Ti–Sn bond lengths are 2.87 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. All Ti–Sn bond lengths are 2.90 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to one Cu and five equivalent Sn atoms. The Ti–Cu bond length is 2.57 Å. There are a spread of Ti–Sn bond distances ranging from 2.78–2.95 Å. Cu is bonded in an octahedral geometry to six equivalent Ti atoms. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1690587
title: Materials Data on Na2LiNdCl6 by Materials Project

description: (Na)2LiNdCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one LiNdCl6 framework. In the LiNdCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent NdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.53 Å. Nd3+ is bonded to six equivalent Cl1- atoms to form NdCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Cl bond lengths are 2.71 Å. Cl1- is bonded in a linear geometry to one Li1+ and one Nd3+ atom.
DOI: 10.17188/1690588
title: Materials Data on HfTiMo4 by Materials Project

description: HfTiMo4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Ti and twelve equivalent Mo atoms. All Hf–Ti bond lengths are 3.25 Å. All Hf–Mo bond lengths are 3.12 Å. Ti is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent Mo atoms. All Ti–Mo bond lengths are 3.11 Å. Mo is bonded to three equivalent Hf, three equivalent Ti, and six equivalent Mo atoms to form a mixture of edge, face, and corner-sharing MoHf3Ti3Mo6 cuboctahedra. There are three shorter (2.65 Å) and three longer (2.66 Å) Mo–Mo bond lengths.
DOI: 10.17188/1690589
title: Materials Data on PbWO4 by Materials Project

description: PbWO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.83 Å) W–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1690590
title: Materials Data on LiCrPO4 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: 10.17188/1690591
title: Materials Data on PbSe by Materials Project

description: PbSe crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two PbSe sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to five equivalent Se2- atoms to form a mixture of edge and corner-sharing PbSe5 square pyramids. There are a spread of Pb–Se bond distances ranging from 2.88–3.27 Å. Se2- is bonded to five equivalent Pb2+ atoms to form a mixture of edge and corner-sharing SePb5 square pyramids.
DOI: 10.17188/1690592
title: Materials Data on CuPb3(ClO2)2 by Materials Project

description: CuPb3(O2Cl)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.86 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.33 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.33–3.42 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are two shorter (2.34 Å) and one longer (2.37 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.08–3.41 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.39 Å) and two longer (2.41 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.24–3.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+2.67+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+, one Pb+2.67+, and one Cl1- atom. The O–Cl bond length is 3.55 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+, one Pb+2.67+, and one Cl1- atom. The O–Cl bond length is 3.51 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to seven Pb+2.67+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb+2.67+ and one O2- atom.
DOI: 10.17188/1690594
title: Materials Data on ErNiAs by Materials Project

description: ErNiAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of face and edge-sharing ErNi6As6 cuboctahedra. All Er–Ni bond lengths are 3.02 Å. All Er–As bond lengths are 3.02 Å. Ni is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent As atoms. All Ni–As bond lengths are 2.33 Å. As is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent Ni atoms.
DOI: 10.17188/1690595
title: Materials Data on LiFe2O3 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: 10.17188/1690596
title: Materials Data on Na2MoH2O3F4 by Materials Project

description: Na2MoH2O3F4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two Na2MoH2O3F4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two O2- and four F1- atoms to form NaO2F4 octahedra that share corners with five equivalent MoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are one shorter (2.37 Å) and one longer (2.38 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.27–2.44 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Na–O bond length is 2.72 Å. There are a spread of Na–F bond distances ranging from 2.30–2.64 Å. Mo6+ is bonded to two O2- and four F1- atoms to form distorted MoO2F4 octahedra that share corners with five equivalent NaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There is one shorter (1.73 Å) and one longer (1.74 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 1.96–2.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Mo6+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the third F1- site, F1- is bonded to three Na1+ and one Mo6+ atom to form distorted corner-sharing FNa3Mo tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mo6+ atom.
DOI: 10.17188/1690597
title: Materials Data on MgNi3 by Materials Project

description: MgNi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Ni atoms to form MgNi12 cuboctahedra that share corners with twelve equivalent MgNi12 cuboctahedra, edges with twenty-four equivalent NiMg4Ni8 cuboctahedra, faces with six equivalent MgNi12 cuboctahedra, and faces with twelve equivalent NiMg4Ni8 cuboctahedra. All Mg–Ni bond lengths are 2.58 Å. Ni is bonded to four equivalent Mg and eight equivalent Ni atoms to form distorted NiMg4Ni8 cuboctahedra that share corners with twelve equivalent NiMg4Ni8 cuboctahedra, edges with eight equivalent MgNi12 cuboctahedra, edges with sixteen equivalent NiMg4Ni8 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with fourteen equivalent NiMg4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å.
DOI: 10.17188/1690598
title: Materials Data on Eu8In3 by Materials Project

description: Eu8In3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Eu sites. In the first Eu site, Eu is bonded in a 3-coordinate geometry to three In atoms. There are a spread of Eu–In bond distances ranging from 3.49–3.84 Å. In the second Eu site, Eu is bonded in a 4-coordinate geometry to four In atoms. There are a spread of Eu–In bond distances ranging from 3.31–3.78 Å. In the third Eu site, Eu is bonded in a 4-coordinate geometry to four In atoms. There are a spread of Eu–In bond distances ranging from 3.42–3.67 Å. In the fourth Eu site, Eu is bonded in a 4-coordinate geometry to four In atoms. There are a spread of Eu–In bond distances ranging from 3.37–3.74 Å. In the fifth Eu site, Eu is bonded in a 4-coordinate geometry to four In atoms. There are a spread of Eu–In bond distances ranging from 3.35–3.76 Å. In the sixth Eu site, Eu is bonded in a 2-coordinate geometry to four In atoms. There are a spread of Eu–In bond distances ranging from 3.37–3.86 Å. In the seventh Eu site, Eu is bonded in a distorted trigonal non-coplanar geometry to three In atoms. There are a spread of Eu–In bond distances ranging from 3.42–3.53 Å. In the eighth Eu site, Eu is bonded in a distorted trigonal non-coplanar geometry to three In atoms. There are a spread of Eu–In bond distances ranging from 3.41–3.59 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to ten Eu atoms. In the second In site, In is bonded in a 10-coordinate geometry to ten Eu atoms. In the third In site, In is bonded in a body-centered cubic geometry to eight Eu atoms. In the fourth In site, In is bonded in a distorted q6 geometry to ten Eu atoms.
DOI: 10.17188/1690599
title: Materials Data on Ti3MnNi2(PO4)6 by Materials Project

description: Ti3MnNi2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There is three shorter (1.90 Å) and three longer (2.07 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.87 Å) and three longer (2.02 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (2.10 Å) Ti–O bond length. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are three shorter (2.05 Å) and three longer (2.22 Å) Mn–O bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one MnO6 octahedra. There are three shorter (2.12 Å) and three longer (2.15 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.16 Å) and three longer (2.20 Å) Ni–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–54°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1690600
title: Materials Data on Bi8Se9 by Materials Project

description: (BiSe)6Bi2Se3 is Calaverite-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi2Se3 sheets oriented in the (0, 0, 1) direction and six BiSe sheets oriented in the (0, 0, 1) direction. In each Bi2Se3 sheet, Bi+2.25+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.90 Å) and three longer (3.11 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Bi+2.25+ atoms to form edge-sharing SeBi6 octahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi+2.25+ atoms. In each BiSe sheet, there are three inequivalent Bi+2.25+ sites. In the first Bi+2.25+ site, Bi+2.25+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.59 Å. In the second Bi+2.25+ site, Bi+2.25+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.92 Å) and three longer (3.09 Å) Bi–Se bond lengths. In the third Bi+2.25+ site, Bi+2.25+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.89 Å) and three longer (3.14 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 Bi+2.25+ atoms. In the second Se2- site, Se2- is bonded to six Bi+2.25+ atoms to form edge-sharing SeBi6 octahedra. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Bi+2.25+ atoms.
DOI: 10.17188/1690601
title: Materials Data on Al3CrO6 by Materials Project

description: CrAl3O6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with nine AlO6 octahedra, edges with three equivalent AlO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are three shorter (1.99 Å) and three longer (2.04 Å) Cr–O bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with six equivalent AlO6 octahedra, edges with three equivalent AlO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There is three shorter (1.86 Å) and three longer (2.03 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with nine AlO6 octahedra, edges with three equivalent CrO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There is three shorter (1.89 Å) and three longer (2.00 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent AlO6 octahedra, corners with six equivalent CrO6 octahedra, edges with three equivalent AlO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is three shorter (1.90 Å) and three longer (1.97 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cr3+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Cr trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Cr3+ and three Al3+ atoms.