cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686878
title: Materials Data on Cr3BiNO12 by Materials Project

description: (Cr3BiO12)2N2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two ammonia molecules and one Cr3BiO12 sheet oriented in the (0, 0, 1) direction. In the Cr3BiO12 sheet, there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.75 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.78 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cr6+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.
DOI: 10.17188/1686879
title: Materials Data on Fe3(PO8)2 by Materials Project

description: Fe3(PO8)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe3(PO8)2 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.32 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.30 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom.
DOI: 10.17188/1686881
title: Materials Data on EuRe2 by Materials Project

description: EuRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to twelve Re atoms. There are a spread of Eu–Re bond distances ranging from 3.16–3.22 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Eu and six equivalent Re atoms to form a mixture of corner, edge, and face-sharing ReEu6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the second Re site, Re is bonded to six equivalent Eu and six Re atoms to form a mixture of corner, edge, and face-sharing ReEu6Re6 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.82 Å) Re–Re bond lengths.
DOI: 10.17188/1686882
title: Materials Data on Nd2NiO4 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: 10.17188/1686883
title: Materials Data on Li10Co11O21 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: 10.17188/1686884
title: Materials Data on Li3V2Cr2O8 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: 10.17188/1686885
title: Materials Data on Fe10O9F11 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: 10.17188/1686886
title: Materials Data on NaPm2Sn by Materials Project

description: NaPm2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. All Na–Pm bond lengths are 3.35 Å. Pm is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Sn atoms. All Pm–Sn bond lengths are 3.35 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1686887
title: Materials Data on Zn10Fe3 by Materials Project

description: Fe3Zn10 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to one Fe and eleven Zn atoms. The Fe–Fe bond length is 2.57 Å. There are a spread of Fe–Zn bond distances ranging from 2.55–2.79 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Fe and ten Zn atoms. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Zn bond distances ranging from 2.57–2.74 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to four Fe and eight Zn atoms. The Fe–Fe bond length is 2.58 Å. There are a spread of Fe–Zn bond distances ranging from 2.60–2.62 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to three Fe and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–3.07 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to four Fe and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–3.09 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Fe and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–3.01 Å. In the fourth Zn site, Zn is bonded in a 3-coordinate geometry to three Fe and six Zn atoms. Both Zn–Zn bond lengths are 2.74 Å. In the fifth Zn site, Zn is bonded in a 3-coordinate geometry to three Fe and seven Zn atoms. All Zn–Zn bond lengths are 2.75 Å. In the sixth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Fe and nine Zn atoms. There are one shorter (2.63 Å) and two longer (2.73 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 2-coordinate geometry to two Fe and nine Zn atoms. The Zn–Zn bond length is 2.61 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to five Fe and seven Zn atoms. The Zn–Zn bond length is 2.61 Å.
DOI: 10.17188/1686888
title: Materials Data on Ta2MnTc by Materials Project

description: Ta2TcMn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2TcMn ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Tc and one Mn atom. The Ta–Tc bond length is 2.26 Å. The Ta–Mn bond length is 2.29 Å. Tc is bonded in a linear geometry to two equivalent Ta atoms. Mn is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1686889
title: Materials Data on Li3V(H6O5)2 by Materials Project

description: Li3V(H6O5)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. All V–O bond lengths are 1.75 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and three H1+ atoms. In the second O2- site, O2- is bonded to one V5+ and three equivalent H1+ atoms to form distorted corner-sharing OVH3 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra.
DOI: 10.17188/1686890
title: Materials Data on KSr4Si8H17O29 by Materials Project

description: KSr4Si8H17O29 crystallizes in the tetragonal P4nc space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (3.00 Å) and four longer (3.01 Å) K–O bond lengths. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.67 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third 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 fourth 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 fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+, one Sr2+, and two H1+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+, one Si4+, and one H1+ atom to form a mixture of distorted edge and corner-sharing OSr2SiH tetrahedra. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, one Si4+, and one H1+ atom to form a mixture of distorted edge and corner-sharing OSr2SiH tetrahedra. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to four equivalent Sr2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Sr2+, and two H1+ atoms.
DOI: 10.17188/1686891
title: Materials Data on Gd4PdO7 by Materials Project

description: Gd4PdO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.55 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.87 Å. In the third Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.76 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.64 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.07 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.07 Å) Pd–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ and one Pd2+ atom to form distorted OGd4Pd square pyramids that share a cornercorner with one OGd4Pd square pyramid, corners with six OGd4 tetrahedra, an edgeedge with one OGd4Pd square pyramid, and edges with two equivalent OGd4 tetrahedra. In the second O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with three equivalent OGd4Pd square pyramids, corners with four OGd4 tetrahedra, and edges with three OGd4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Gd3+ atoms. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with four OGd4 tetrahedra, edges with two equivalent OGd4Pd square pyramids, and edges with two OGd4 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Gd3+ and two Pd2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Gd3+ and one Pd2+ atom. In the seventh O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with three equivalent OGd4Pd square pyramids, corners with four OGd4 tetrahedra, and edges with three OGd4 tetrahedra.
DOI: 10.17188/1686894
title: Materials Data on CaNdGa3O7 by Materials Project

description: CaNdGa3O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.08 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.91 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.86 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.89 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one Nd3+, and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing OCaNdGa2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Nd3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+, one Nd3+, and one Ga3+ atom to form a mixture of distorted corner and edge-sharing OCa2NdGa tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Nd3+, and one Ga3+ atom.
DOI: 10.17188/1686895
title: Materials Data on V6O5F19 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: 10.17188/1686896
title: Materials Data on AgSbS2 by Materials Project

description: AgSbS2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two AgSbS2 sheets oriented in the (-1, 0, 1) direction. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. Both Ag–S bond lengths are 2.40 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Ag–S bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.48 Å) and one longer (2.49 Å) Sb–S bond lengths. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.48 Å) and one longer (2.49 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Sb3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to two Sb3+ atoms.
DOI: 10.17188/1686897
title: Materials Data on Ti2NiPd by Materials Project

description: Ti2PdNi crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Pd and four equivalent Ni atoms. All Ti–Pd bond lengths are 2.67 Å. There are two shorter (2.70 Å) and two longer (2.83 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Pd and four equivalent Ni atoms. There are two shorter (2.66 Å) and two longer (2.86 Å) Ti–Pd bond lengths. All Ti–Ni bond lengths are 2.67 Å. Pd is bonded to eight Ti, two equivalent Pd, and two equivalent Ni atoms to form distorted PdTi8Ni2Pd2 cuboctahedra that share corners with ten equivalent PdTi8Ni2Pd2 cuboctahedra, edges with two equivalent PdTi8Ni2Pd2 cuboctahedra, edges with four equivalent NiTi8Ni2Pd2 cuboctahedra, faces with four equivalent PdTi8Ni2Pd2 cuboctahedra, and faces with eight equivalent NiTi8Ni2Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.77 Å. Both Pd–Ni bond lengths are 2.86 Å. Ni is bonded to eight Ti, two equivalent Pd, and two equivalent Ni atoms to form distorted NiTi8Ni2Pd2 cuboctahedra that share corners with ten equivalent NiTi8Ni2Pd2 cuboctahedra, edges with two equivalent NiTi8Ni2Pd2 cuboctahedra, edges with four equivalent PdTi8Ni2Pd2 cuboctahedra, faces with four equivalent NiTi8Ni2Pd2 cuboctahedra, and faces with eight equivalent PdTi8Ni2Pd2 cuboctahedra. Both Ni–Ni bond lengths are 2.77 Å.
DOI: 10.17188/1686898
title: Materials Data on YbYAl6 by Materials Project

description: YbYAl6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Al atoms to form YbAl12 cuboctahedra that share corners with six equivalent YbAl12 cuboctahedra, corners with twelve equivalent AlYb2Y2Al8 cuboctahedra, edges with six equivalent AlYb2Y2Al8 cuboctahedra, faces with two equivalent YbAl12 cuboctahedra, faces with six equivalent YAl12 cuboctahedra, and faces with six equivalent AlYb2Y2Al8 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.07 Å) Yb–Al bond lengths. Y is bonded to twelve Al atoms to form YAl12 cuboctahedra that share corners with twelve equivalent YAl12 cuboctahedra, edges with twelve equivalent AlYb2Y2Al8 cuboctahedra, faces with six equivalent YbAl12 cuboctahedra, and faces with six equivalent AlYb2Y2Al8 cuboctahedra. There are six shorter (3.00 Å) and six longer (3.04 Å) Y–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Yb, two equivalent Y, and eight Al atoms to form distorted AlYb2Y2Al8 cuboctahedra that share corners with four equivalent YbAl12 cuboctahedra, corners with fourteen equivalent AlYb2Y2Al8 cuboctahedra, edges with two equivalent YbAl12 cuboctahedra, edges with four equivalent YAl12 cuboctahedra, edges with four equivalent AlYb2Y2Al8 cuboctahedra, faces with two equivalent YbAl12 cuboctahedra, faces with two equivalent YAl12 cuboctahedra, and faces with six equivalent AlYb2Y2Al8 cuboctahedra. There are four shorter (2.97 Å) and four longer (3.04 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Yb, two equivalent Y, and six Al atoms. Both Al–Al bond lengths are 2.84 Å.