cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732467
title: Materials Data on K2HoSbO7 by Materials Project

description: K2HoSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent HoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–O bond distances ranging from 2.63–3.07 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent HoO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of K–O bond distances ranging from 2.78–3.14 Å. Ho is bonded to six O atoms to form HoO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of Ho–O bond distances ranging from 2.23–2.26 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent HoO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.96 Å) and four longer (2.00 Å) Sb–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Ho, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Ho, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Ho atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Ho atoms.
DOI: 10.17188/1732468
title: Materials Data on TbGaAu by Materials Project

description: TbAuGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ga atoms. There are a spread of Tb–Au bond distances ranging from 3.07–3.26 Å. There are a spread of Tb–Ga bond distances ranging from 3.14–3.31 Å. Au is bonded in a 2-coordinate geometry to six equivalent Tb, one Au, and three equivalent Ga atoms. The Au–Au bond length is 2.86 Å. There are two shorter (2.61 Å) and one longer (2.94 Å) Au–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Tb, three equivalent Au, and one Ga atom. The Ga–Ga bond length is 2.57 Å.
DOI: 10.17188/1732469
title: Materials Data on Li4V3P8O29 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: 10.17188/1732470
title: Materials Data on CsPSe6 by Materials Project

description: CsPSe6 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Se1- atoms to form CsSe12 cuboctahedra that share edges with four equivalent PSe4 tetrahedra. There are a spread of Cs–Se bond distances ranging from 3.79–4.04 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Se1- atoms. There are four shorter (3.82 Å) and four longer (3.91 Å) Cs–Se bond lengths. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Se1- atoms. There are four shorter (3.82 Å) and four longer (3.91 Å) Cs–Se bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to fourteen Se1- atoms. There are a spread of Cs–Se bond distances ranging from 3.96–4.28 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to fourteen Se1- atoms. There are a spread of Cs–Se bond distances ranging from 3.96–4.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se1- atoms to form PSe4 tetrahedra that share an edgeedge with one CsSe12 cuboctahedra. There are two shorter (2.16 Å) and two longer (2.31 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded to four Se1- atoms to form PSe4 tetrahedra that share an edgeedge with one CsSe12 cuboctahedra. There are two shorter (2.16 Å) and two longer (2.31 Å) P–Se bond lengths. There are eight inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 4-coordinate geometry to two Cs1+ and two Se1- atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) Se–Se bond lengths. In the second Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Cs bond length is 4.03 Å. In the third Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Se bond length is 2.39 Å. In the fourth Se1- site, Se1- is bonded in a 1-coordinate geometry to two Cs1+, one P5+, and one Se1- atom. The Se–Se bond length is 2.37 Å. In the fifth Se1- site, Se1- is bonded in a single-bond geometry to two Cs1+ and one P5+ atom. In the sixth Se1- site, Se1- is bonded in a 4-coordinate geometry to two Cs1+ and two Se1- atoms. The Se–Se bond length is 2.42 Å. In the seventh Se1- site, Se1- is bonded in a 4-coordinate geometry to two Cs1+ and two Se1- atoms. The Se–Cs bond length is 3.79 Å. The Se–Se bond length is 2.37 Å. In the eighth Se1- site, Se1- is bonded in a distorted single-bond geometry to two Cs1+ and one P5+ atom.
DOI: 10.17188/1732471
title: Materials Data on CaTm2O4 by Materials Project

description: CaTm2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. All Ca–O bond lengths are 2.30 Å. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent TmO6 octahedra. All Tm–O bond lengths are 2.26 Å. O2- is bonded to one Ca2+ and three equivalent Tm3+ atoms to form a mixture of distorted corner and edge-sharing OCaTm3 trigonal pyramids.
DOI: 10.17188/1732472
title: Materials Data on La6Al3Fe11 by Materials Project

description: La6Fe11Al3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to one Fe and five Al atoms. The La–Fe bond length is 3.20 Å. There are a spread of La–Al bond distances ranging from 3.33–3.38 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Fe and two equivalent Al atoms. There are a spread of La–Fe bond distances ranging from 3.04–3.37 Å. Both La–Al bond lengths are 3.41 Å. In the third La site, La is bonded in a 5-coordinate geometry to twelve Fe and one Al atom. There are a spread of La–Fe bond distances ranging from 3.08–3.30 Å. The La–Al bond length is 3.46 Å. In the fourth La site, La is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (3.12 Å) and four longer (3.24 Å) La–Fe bond lengths. There are four shorter (3.28 Å) and one longer (3.44 Å) La–Al bond lengths. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three La, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.69 Å. There are one shorter (2.53 Å) and two longer (2.59 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to three La and nine Fe atoms to form distorted FeLa3Fe9 cuboctahedra that share corners with seven FeLa3Fe9 cuboctahedra, edges with four equivalent FeLa2AlFe9 cuboctahedra, and faces with sixteen FeLa3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.59 Å. In the third Fe site, Fe is bonded to two La, nine Fe, and one Al atom to form FeLa2AlFe9 cuboctahedra that share corners with six FeLa2AlFe9 cuboctahedra, edges with two equivalent FeLa3Fe9 cuboctahedra, and faces with sixteen FeLa3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. The Fe–Al bond length is 2.63 Å. In the fourth Fe site, Fe is bonded to ten Fe and two equivalent Al atoms to form FeAl2Fe10 cuboctahedra that share corners with six FeLa2AlFe9 cuboctahedra and faces with fourteen FeLa3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. Both Fe–Al bond lengths are 2.59 Å. In the fifth Fe site, Fe is bonded to five La and seven Fe atoms to form a mixture of distorted face and corner-sharing FeLa5Fe7 cuboctahedra. The Fe–Fe bond length is 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten La atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five La, six Fe, and one Al atom. The Al–Al bond length is 2.72 Å.
DOI: 10.17188/1732473
title: Materials Data on Fe2P2H9NO11 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: 10.17188/1732474
title: Materials Data on Sm7Al7Co6 by Materials Project

description: Sm7Co6Al7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to six Co and five Al atoms. There are two shorter (2.91 Å) and four longer (3.01 Å) Sm–Co bond lengths. There are a spread of Sm–Al bond distances ranging from 3.00–3.28 Å. In the second Sm site, Sm is bonded in a 1-coordinate geometry to four Co and seven Al atoms. There are a spread of Sm–Co bond distances ranging from 2.63–3.07 Å. There are a spread of Sm–Al bond distances ranging from 3.10–3.32 Å. In the third Sm site, Sm is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Sm–Al bond lengths are 3.11 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to four Sm, one Co, and four Al atoms. The Co–Co bond length is 2.38 Å. There are two shorter (2.49 Å) and two longer (2.68 Å) Co–Al bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to six Sm and three Al atoms. There are two shorter (2.53 Å) and one longer (2.67 Å) Co–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to five Sm, five Co, and two equivalent Al atoms to form distorted AlSm5Al2Co5 cuboctahedra that share corners with two equivalent AlSm8Co4 cuboctahedra and faces with four AlSm5Al2Co5 cuboctahedra. Both Al–Al bond lengths are 2.78 Å. In the second Al site, Al is bonded to eight Sm and four equivalent Co atoms to form distorted AlSm8Co4 cuboctahedra that share corners with four equivalent AlSm5Al2Co5 cuboctahedra and faces with six AlSm8Co4 cuboctahedra. In the third Al site, Al is bonded in a 2-coordinate geometry to seven Sm, two equivalent Co, and one Al atom.
DOI: 10.17188/1732475
title: Materials Data on Pd7O8 by Materials Project

description: Pd7O8 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are two inequivalent Pd+2.29+ sites. In the first Pd+2.29+ site, Pd+2.29+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pd–O bond lengths are 2.35 Å. In the second Pd+2.29+ site, Pd+2.29+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.04 Å. O2- is bonded to four Pd+2.29+ atoms to form a mixture of edge and corner-sharing OPd4 trigonal pyramids.
DOI: 10.17188/1732476
title: Materials Data on LiH3IN by Materials Project

description: LiNH3I crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one LiNH3I sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to one N3- and three equivalent I1- atoms to form distorted corner-sharing LiI3N tetrahedra. The Li–N bond length is 2.04 Å. There are a spread of Li–I bond distances ranging from 2.81–2.94 Å. N3- is bonded in a distorted tetrahedral geometry to one Li1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. I1- is bonded in a trigonal non-coplanar geometry to three equivalent Li1+ atoms.
DOI: 10.17188/1732477
title: Materials Data on TbMoO5 by Materials Project

description: TbMoO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.46 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb4+ and one O2- atom. The O–O bond length is 1.52 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Tb4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb4+ and one Mo6+ atom.
DOI: 10.17188/1732479
title: Materials Data on Li3Co3NiO8 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: 10.17188/1732480
title: Materials Data on TmMnB4 by Materials Project

description: TmMnB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tm3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Tm–B bond distances ranging from 2.56–2.70 Å. Mn3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Mn–B bond distances ranging from 2.23–2.27 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Tm3+, four equivalent Mn3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.70–1.73 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Mn3+, and three B+1.50- atoms. There is one shorter (1.77 Å) and one longer (1.79 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Mn3+, and three B+1.50- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Mn3+, and three B+1.50- atoms.
DOI: 10.17188/1732481
title: Materials Data on Na2TeO5 by Materials Project

description: Na2TeO5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Na2TeO5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.37 Å) and two longer (2.40 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 4-coordinate geometry to four equivalent O atoms. All Na–O bond lengths are 2.30 Å. Te is bonded in a distorted trigonal pyramidal geometry to four equivalent O atoms. All Te–O bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Na atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Na and one Te atom.
DOI: 10.17188/1732483
title: Materials Data on Mg2Cr3GaS8 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: 10.17188/1732484
title: Materials Data on HgC by Materials Project

description: CHg is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent C2- atoms to form corner-sharing HgC4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.27 Å) Hg–C bond lengths. C2- is bonded to four equivalent Hg2+ atoms to form corner-sharing CHg4 tetrahedra.
DOI: 10.17188/1732485
title: Materials Data on SmAl3Cu by Materials Project

description: SmCuAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All Sm–Cu bond lengths are 3.26 Å. There are a spread of Sm–Al bond distances ranging from 3.12–3.39 Å. Cu is bonded in a 5-coordinate geometry to four equivalent Sm and five Al atoms. There are one shorter (2.35 Å) and four longer (2.45 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to four equivalent Sm and two equivalent Cu atoms. In the second Al site, Al is bonded in a distorted single-bond geometry to four equivalent Sm and one Cu atom.
DOI: 10.17188/1732486
title: Materials Data on Ca3Dy by Materials Project

description: Ca3Dy is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to eight equivalent Ca and four equivalent Dy atoms to form CaCa8Dy4 cuboctahedra that share corners with four equivalent DyCa12 cuboctahedra, corners with fourteen equivalent CaCa8Dy4 cuboctahedra, edges with six equivalent DyCa12 cuboctahedra, edges with twelve equivalent CaCa8Dy4 cuboctahedra, faces with four equivalent DyCa12 cuboctahedra, and faces with sixteen equivalent CaCa8Dy4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.69–3.86 Å. There are two shorter (3.77 Å) and two longer (3.78 Å) Ca–Dy bond lengths. Dy is bonded to twelve equivalent Ca atoms to form DyCa12 cuboctahedra that share corners with six equivalent DyCa12 cuboctahedra, corners with twelve equivalent CaCa8Dy4 cuboctahedra, edges with eighteen equivalent CaCa8Dy4 cuboctahedra, faces with eight equivalent DyCa12 cuboctahedra, and faces with twelve equivalent CaCa8Dy4 cuboctahedra.
DOI: 10.17188/1732487
title: Materials Data on LaSiI by Materials Project

description: LaSiI crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one LaSiI sheet oriented in the (0, 0, 1) direction. La is bonded in a 9-coordinate geometry to six equivalent Si and three equivalent I atoms. There are three shorter (3.15 Å) and three longer (3.25 Å) La–Si bond lengths. All La–I bond lengths are 3.28 Å. Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms. All Si–Si bond lengths are 2.44 Å. I is bonded in a 3-coordinate geometry to three equivalent La atoms.
DOI: 10.17188/1732488
title: Materials Data on PrMgSe3 by Materials Project

description: MgPrSe3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Se2- atoms to form MgSe6 octahedra that share corners with nine equivalent PrSe6 octahedra, edges with three equivalent MgSe6 octahedra, and a faceface with one PrSe6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are three shorter (2.72 Å) and three longer (2.78 Å) Mg–Se bond lengths. Pr4+ is bonded to six equivalent Se2- atoms to form PrSe6 octahedra that share corners with nine equivalent MgSe6 octahedra, edges with three equivalent PrSe6 octahedra, and a faceface with one MgSe6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are three shorter (2.95 Å) and three longer (3.00 Å) Pr–Se bond lengths. Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two equivalent Pr4+ atoms.
DOI: 10.17188/1732489
title: Materials Data on Yb6Al43W4 by Materials Project

description: Yb6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one W, and fifteen Al atoms. The Yb–Yb bond length is 3.41 Å. The Yb–W bond length is 3.51 Å. There are a spread of Yb–Al bond distances ranging from 3.09–3.43 Å. There are two inequivalent W sites. In the first W site, W is bonded in a distorted q6 geometry to two equivalent Yb and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.69 Å) and six longer (2.86 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Yb, two W, and three equivalent Al atoms. There are one shorter (2.78 Å) and two longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.09 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one W, and three Al atoms. There are one shorter (2.75 Å) and one longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of face and corner-sharing AlYb3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one W, and two equivalent Al atoms.