cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677952
title: Materials Data on Ba4MgTa10O30 by Materials Project

description: Ba4MgTa10O30 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to thirteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.27 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.06 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.74 Å) and four longer (2.85 Å) Ba–O bond lengths. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Mg–O bond lengths are 2.22 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–35°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–35°. There is one shorter (1.98 Å) and five longer (1.99 Å) Ta–O bond length. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–43°. There are a spread of Ta–O bond distances ranging from 1.94–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ba2+ and two equivalent Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Ta5+ atoms.
DOI: 10.17188/1677953
title: Materials Data on Mn3Fe2(GeO4)3 by Materials Project

description: Mn3Fe2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mn2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.45 Å) Mn–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Fe–O bond lengths are 2.03 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+, one Fe3+, and one Ge4+ atom.
DOI: 10.17188/1677954
title: Materials Data on Dy(AlCu)6 by Materials Project

description: Dy(CuAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve Cu and eight Al atoms. There are four shorter (3.20 Å) and eight longer (3.30 Å) Dy–Cu bond lengths. There are a spread of Dy–Al bond distances ranging from 2.96–3.11 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Dy, four Cu, and six Al atoms. There are two shorter (2.52 Å) and two longer (2.55 Å) Cu–Cu bond lengths. There are two shorter (2.52 Å) and four longer (2.64 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Dy, four equivalent Cu, and six Al atoms. There are a spread of Cu–Al bond distances ranging from 2.64–2.74 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Dy, six Cu, and three Al atoms. There are one shorter (2.63 Å) and two longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Dy, six Cu, and three Al atoms. There are one shorter (2.65 Å) and two longer (2.87 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, six Cu, and four Al atoms.
DOI: 10.17188/1677955
title: Materials Data on Na2Cu(SeO5)2 by Materials Project

description: Na2Cu(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.65 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.88 Å) Cu–O bond length. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.75 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Se atom. In the third O site, O is bonded in a water-like geometry to one Na and one Se atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one Se atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Cu atom.
DOI: 10.17188/1677956
title: Materials Data on La2HgRu by Materials Project

description: La2RuHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2RuHg ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Ru and one Hg atom. The La–Ru bond length is 2.33 Å. The La–Hg bond length is 3.48 Å. Ru is bonded in a linear geometry to two equivalent La atoms. Hg is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1677957
title: Materials Data on Ba3Er by Materials Project

description: Ba3Er is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Er atoms to form distorted BaBa8Er4 cuboctahedra that share corners with four equivalent ErBa12 cuboctahedra, corners with fourteen equivalent BaBa8Er4 cuboctahedra, edges with six equivalent ErBa12 cuboctahedra, edges with twelve equivalent BaBa8Er4 cuboctahedra, faces with four equivalent ErBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Er4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.07–4.35 Å. There are two shorter (4.10 Å) and two longer (4.21 Å) Ba–Er bond lengths. Er is bonded to twelve equivalent Ba atoms to form ErBa12 cuboctahedra that share corners with six equivalent ErBa12 cuboctahedra, corners with twelve equivalent BaBa8Er4 cuboctahedra, edges with eighteen equivalent BaBa8Er4 cuboctahedra, faces with eight equivalent ErBa12 cuboctahedra, and faces with twelve equivalent BaBa8Er4 cuboctahedra.
DOI: 10.17188/1677958
title: Materials Data on Cs2RbScCl6 by Materials Project

description: Cs2RbScCl6 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 Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent ScCl6 octahedra. All Cs–Cl bond lengths are 4.00 Å. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.14 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.50 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Sc3+ atom.
DOI: 10.17188/1677959
title: Materials Data on RbMg by Materials Project

description: MgRb crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two MgRb sheets oriented in the (0, 1, 0) direction. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 4-coordinate geometry to two equivalent Rb and four equivalent Mg atoms. Both Rb–Rb bond lengths are 4.78 Å. All Rb–Mg bond lengths are 3.81 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to two equivalent Rb and four Mg atoms. Both Rb–Rb bond lengths are 4.20 Å. There are two shorter (4.03 Å) and two longer (4.07 Å) Rb–Mg bond lengths. In the third Rb site, Rb is bonded in a 6-coordinate geometry to six Rb atoms. There are two shorter (4.20 Å) and two longer (4.93 Å) Rb–Rb bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Rb and six Mg atoms. There are two shorter (3.14 Å) and four longer (3.25 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 8-coordinate geometry to four equivalent Rb and four Mg atoms. Both Mg–Mg bond lengths are 3.07 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Rb and six Mg atoms.
DOI: 10.17188/1677960
title: Materials Data on BaLa4TiCr4O15 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: 10.17188/1677961
title: Materials Data on Cs4In2S5 by Materials Project

description: Cs4In2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.41–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–3.84 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.43–4.04 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.09 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.44–2.55 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.43–2.57 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Cs1+ and two In3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to five Cs1+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one In3+ atom. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to six Cs1+ and one In3+ atom.
DOI: 10.17188/1677962
title: Materials Data on HfNbC2 by Materials Project

description: HfNbC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent C4- atoms to form HfC6 octahedra that share corners with six equivalent NbC6 octahedra, edges with six equivalent HfC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Hf–C bond lengths are 2.30 Å. Nb4+ is bonded to six equivalent C4- atoms to form NbC6 octahedra that share corners with six equivalent HfC6 octahedra, edges with six equivalent HfC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.27 Å. C4- is bonded to three equivalent Hf4+ and three equivalent Nb4+ atoms to form a mixture of edge and corner-sharing CHf3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1677963
title: Materials Data on Al2GaN3 by Materials Project

description: GaAl2N3 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four GaN4 tetrahedra and corners with eight AlN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–1.97 Å. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four GaN4 tetrahedra and corners with eight AlN4 tetrahedra. There is three shorter (1.95 Å) and one longer (1.98 Å) Ga–N bond length. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with four GaN4 tetrahedra and corners with eight AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.89–1.93 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with five GaN4 tetrahedra and corners with seven AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.90–1.92 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three GaN4 tetrahedra and corners with nine AlN4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.92 Å) Al–N bond length. In the fourth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with four GaN4 tetrahedra and corners with eight AlN4 tetrahedra. All Al–N bond lengths are 1.91 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ga3+ and three Al3+ atoms to form corner-sharing NAl3Ga tetrahedra. In the second N3- site, N3- is bonded to one Ga3+ and three Al3+ atoms to form corner-sharing NAl3Ga tetrahedra. In the third N3- site, N3- is bonded to four Al3+ atoms to form corner-sharing NAl4 tetrahedra. In the fourth N3- site, N3- is bonded to three Ga3+ and one Al3+ atom to form corner-sharing NAlGa3 tetrahedra. In the fifth N3- site, N3- is bonded to two equivalent Ga3+ and two Al3+ atoms to form corner-sharing NAl2Ga2 tetrahedra. In the sixth N3- site, N3- is bonded to one Ga3+ and three Al3+ atoms to form corner-sharing NAl3Ga tetrahedra.
DOI: 10.17188/1677964
title: Materials Data on Li4Mn3NbO8 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: 10.17188/1677965
title: Materials Data on LiMnP2O7 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: 10.17188/1677966
title: Materials Data on Co(HO)2 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: 10.17188/1677967
title: Materials Data on LiBeB by Materials Project

description: LiBeB crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two lithium molecules; two Be2B sheets oriented in the (0, 0, 1) direction; and one LiB sheet oriented in the (0, 0, 1) direction. In each Be2B sheet, there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three equivalent B3- atoms. All Be–B bond lengths are 1.91 Å. In the second Be2+ site, Be2+ is bonded in a distorted trigonal planar geometry to three equivalent B3- atoms. All Be–B bond lengths are 1.94 Å. B3- is bonded in a distorted hexagonal planar geometry to six Be2+ atoms. In the LiB sheet, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six B3- atoms. All Li–B bond lengths are 2.37 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six B3- atoms. All Li–B bond lengths are 2.16 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Li1+ and three equivalent B3- atoms. All B–B bond lengths are 1.89 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Li1+ and three equivalent B3- atoms.
DOI: 10.17188/1677968
title: Materials Data on Mn(Cu3O4)2 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: 10.17188/1677969
title: Materials Data on Li3Tm by Materials Project

description: Li3Tm crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 10-coordinate geometry to six Li and four equivalent Tm atoms. There are a spread of Li–Li bond distances ranging from 2.98–3.05 Å. There are two shorter (3.22 Å) and two longer (3.24 Å) Li–Tm bond lengths. In the second Li site, Li is bonded in a 10-coordinate geometry to six equivalent Li and four equivalent Tm atoms. There are two shorter (3.22 Å) and two longer (3.24 Å) Li–Tm bond lengths. Tm is bonded to twelve Li atoms to form a mixture of corner and face-sharing TmLi12 cuboctahedra.
DOI: 10.17188/1677970
title: Materials Data on GaN 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: 10.17188/1677971
title: Materials Data on NaFe3H6(SO7)2 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: 10.17188/1677972
title: Materials Data on CeMg6Zn by Materials Project

description: Mg6CeZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.29 Å. There are one shorter (3.32 Å) and one longer (3.35 Å) Mg–Ce bond lengths. There are one shorter (3.24 Å) and one longer (3.44 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.44 Å. Both Mg–Ce bond lengths are 3.23 Å. Both Mg–Zn bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with ten MgMg10Zn2 cuboctahedra, edges with two equivalent MgCe2Mg10 cuboctahedra, faces with four MgMg10Zn2 cuboctahedra, and faces with six equivalent CeMg10Zn2 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. Both Mg–Zn bond lengths are 3.23 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with ten MgMg10Zn2 cuboctahedra, edges with two equivalent MgMg10Zn2 cuboctahedra, edges with four equivalent CeMg10Zn2 cuboctahedra, faces with two equivalent CeMg10Zn2 cuboctahedra, and faces with four MgMg10Zn2 cuboctahedra. Both Mg–Ce bond lengths are 3.23 Å. Ce is bonded to ten Mg and two equivalent Zn atoms to form CeMg10Zn2 cuboctahedra that share corners with six equivalent CeMg10Zn2 cuboctahedra, edges with four equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg10Zn2 cuboctahedra, and faces with eight MgMg10Zn2 cuboctahedra. Both Ce–Zn bond lengths are 3.23 Å. Zn is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms.
DOI: 10.17188/1677973
title: Materials Data on Fe10O19F 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: 10.17188/1677975
title: Materials Data on MnAl2Cr3 by Materials Project

description: Cr3MnAl2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 8-coordinate geometry to four equivalent Cr and five Al atoms. All Cr–Cr bond lengths are 2.36 Å. There are four shorter (2.62 Å) and one longer (2.76 Å) Cr–Al bond lengths. In the second Cr site, Cr is bonded in a 8-coordinate geometry to four equivalent Mn and five Al atoms. All Cr–Mn bond lengths are 2.39 Å. There are four shorter (2.60 Å) and one longer (2.75 Å) Cr–Al bond lengths. In the third Cr site, Cr is bonded in a 8-coordinate geometry to four equivalent Cr and five Al atoms. There are four shorter (2.62 Å) and one longer (2.76 Å) Cr–Al bond lengths. Mn is bonded in a 8-coordinate geometry to four equivalent Cr and five Al atoms. There are four shorter (2.57 Å) and one longer (2.79 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to six Cr, four equivalent Mn, and four equivalent Al atoms. All Al–Al bond lengths are 2.92 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to nine Cr, one Mn, and four equivalent Al atoms. All Al–Al bond lengths are 2.92 Å.