cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1664093
title: Materials Data on LiMoN2 by Materials Project

description: LiMoN2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to six N3- atoms to form LiN6 octahedra that share corners with nine equivalent MoN6 pentagonal pyramids, edges with six equivalent LiN6 octahedra, edges with three equivalent MoN6 pentagonal pyramids, and a faceface with one MoN6 pentagonal pyramid. There are three shorter (2.15 Å) and three longer (2.27 Å) Li–N bond lengths. Mo5+ is bonded to six N3- atoms to form distorted MoN6 pentagonal pyramids that share corners with nine equivalent LiN6 octahedra, edges with three equivalent LiN6 octahedra, edges with six equivalent MoN6 pentagonal pyramids, and a faceface with one LiN6 octahedra. The corner-sharing octahedra tilt angles range from 2–46°. There are three shorter (2.08 Å) and three longer (2.09 Å) Mo–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and three equivalent Mo5+ atoms to form a mixture of distorted edge, face, and corner-sharing NLi3Mo3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–48°. In the second N3- site, N3- is bonded to three equivalent Li1+ and three equivalent Mo5+ atoms to form a mixture of edge, face, and corner-sharing NLi3Mo3 octahedra.
DOI: 10.17188/1664094
title: Materials Data on Na2LiErCl6 by Materials Project

description: (Na)2LiErCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one LiErCl6 framework. In the LiErCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent ErCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.52 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Cl bond lengths are 2.59 Å. Cl1- is bonded in a linear geometry to one Li1+ and one Er3+ atom.
DOI: 10.17188/1664095
title: Materials Data on K3Tl(Cl3O)2 by Materials Project

description: K21Tl7(OCl7)6(O2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of sixteen water molecules and one K21Tl7(OCl7)6 framework. In the K21Tl7(OCl7)6 framework, there are four inequivalent K sites. In the first K site, K is bonded in an octahedral geometry to six O atoms. There are four shorter (2.85 Å) and two longer (2.98 Å) K–O bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.06–3.73 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.22–3.59 Å. In the fourth K site, K is bonded in a 1-coordinate geometry to one O and seven Cl atoms. The K–O bond length is 2.85 Å. There are a spread of K–Cl bond distances ranging from 3.25–3.50 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in an octahedral geometry to six Cl atoms. There are four shorter (2.56 Å) and two longer (3.09 Å) Tl–Cl bond lengths. In the second Tl site, Tl is bonded in an octahedral geometry to six Cl atoms. There are two shorter (2.52 Å) and four longer (2.69 Å) Tl–Cl bond lengths. In the third Tl site, Tl is bonded in an octahedral geometry to six Cl atoms. There are two shorter (2.64 Å) and four longer (2.65 Å) Tl–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K atom. In the second O site, O is bonded in a trigonal planar geometry to three K atoms. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded to five K and one Tl atom to form distorted ClK5Tl octahedra that share corners with two equivalent ClK5Tl octahedra, corners with four equivalent ClK4Tl square pyramids, edges with two equivalent ClK4Tl square pyramids, faces with two equivalent ClK5Tl octahedra, and faces with two equivalent ClK4Tl square pyramids. The corner-sharing octahedra tilt angles range from 0–33°. In the second Cl site, Cl is bonded to four K and one Tl atom to form distorted ClK4Tl square pyramids that share corners with four equivalent ClK5Tl octahedra, a cornercorner with one ClK4Tl square pyramid, edges with two equivalent ClK5Tl octahedra, and edges with four ClK4Tl square pyramids. The corner-sharing octahedra tilt angles range from 49–51°. In the third Cl site, Cl is bonded in a 4-coordinate geometry to three K and one Tl atom. In the fourth Cl site, Cl is bonded in a distorted see-saw-like geometry to three K and one Tl atom. In the fifth Cl site, Cl is bonded in a distorted single-bond geometry to one Tl atom. In the sixth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Tl atom. In the seventh Cl site, Cl is bonded to four K and one Tl atom to form distorted ClK4Tl square pyramids that share a cornercorner with one ClK4Tl square pyramid, edges with four equivalent ClK4Tl square pyramids, and faces with four equivalent ClK5Tl octahedra.
DOI: 10.17188/1664097
title: Materials Data on Zr3W5 by Materials Project

description: W5Zr3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to ten W atoms. There are a spread of Zr–W bond distances ranging from 2.69–3.13 Å. In the second Zr site, Zr is bonded in a 10-coordinate geometry to two equivalent Zr and eight equivalent W atoms. Both Zr–Zr bond lengths are 2.66 Å. All Zr–W bond lengths are 3.12 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to four equivalent Zr and ten W atoms. There are two shorter (2.66 Å) and eight longer (2.97 Å) W–W bond lengths. In the second W site, W is bonded in a 2-coordinate geometry to six Zr and two equivalent W atoms.
DOI: 10.17188/1664098
title: Materials Data on In(PO4)3 by Materials Project

description: In(PO4)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. In is bonded to six O atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.18 Å) In–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom.
DOI: 10.17188/1664099
title: Materials Data on LiPH2 by Materials Project

description: LiPH2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a distorted body-centered cubic geometry to eight equivalent H1+ atoms. All Li–H bond lengths are 2.33 Å. P3- is bonded in a square co-planar geometry to four equivalent H1+ atoms. All P–H bond lengths are 1.81 Å. H1+ is bonded to four equivalent Li1+ and two equivalent P3- atoms to form a mixture of distorted face, edge, and corner-sharing HLi4P2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1664100
title: Materials Data on K2Bi(IO3)5 by Materials Project

description: K2Bi(O3I)5 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.17 Å. In the second K1+ site, K1+ is bonded to eight O2- atoms to form distorted edge-sharing KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.89–3.14 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one I5+ atom. The O–I bond length is 1.89 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Bi3+, and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Bi3+, and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.81 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.91 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.48 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.
DOI: 10.17188/1664103
title: Materials Data on Na3Mg2(MoO4)3 by Materials Project

description: Na3Mg2(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.39 Å) and two longer (2.49 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.64 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.74 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.34 Å. There are two inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is two shorter (1.87 Å) and two longer (1.88 Å) Mo–O bond length. In the second Mo+5.67+ site, Mo+5.67+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo+5.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo+5.67+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo+5.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Mo+5.67+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one Mo+5.67+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Mg2+, and one Mo+5.67+ atom to form a mixture of distorted corner and edge-sharing ONa2MgMo trigonal pyramids.
DOI: 10.17188/1664104
title: Materials Data on LiVF6 by Materials Project

description: LiVF6 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two LiVF6 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to six equivalent F1- atoms to form distorted LiF6 octahedra that share edges with three equivalent VF6 octahedra. All Li–F bond lengths are 2.08 Å. V5+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share edges with three equivalent LiF6 octahedra. All V–F bond lengths are 1.82 Å. F1- is bonded in a water-like geometry to one Li1+ and one V5+ atom.
DOI: 10.17188/1664105
title: Materials Data on Gd2InSbO7 by Materials Project

description: Gd2InSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with two equivalent InO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.25–2.68 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.59 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–62°. There are two shorter (2.16 Å) and four longer (2.20 Å) In–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent InO6 octahedra, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–54°. There are four shorter (2.00 Å) and two longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent In3+ atoms to form OGd2In2 tetrahedra that share corners with six OGd2In2 tetrahedra and an edgeedge with one OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one In3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.
DOI: 10.17188/1664106
title: Materials Data on NaSi2W2O5 by Materials Project

description: NaNaSi4(W2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four sodium molecules and one NaSi4(W2O5)2 framework. In the NaSi4(W2O5)2 framework, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.54 Å. There are four inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded in a bent 150 degrees geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.19 Å) W–O bond lengths. In the second W+4.50+ site, W+4.50+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.30 Å) W–O bond lengths. In the third W+4.50+ site, W+4.50+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.14 Å. In the fourth W+4.50+ site, W+4.50+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.20 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the fourth Si site, Si is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one W+4.50+, and one Si atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one W+4.50+, and one Si atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Si atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Si atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two W+4.50+, and one Si atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W+4.50+ and one Si atom.
DOI: 10.17188/1664107
title: Materials Data on LiVBO4 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: 10.17188/1664108
title: Materials Data on Y4CdPt by Materials Project

description: Y4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Y–Pt bond lengths are 2.88 Å. All Y–Cd bond lengths are 3.41 Å. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Y–Pt bond lengths are 2.86 Å. Both Y–Cd bond lengths are 3.53 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Y–Pt bond lengths are 3.55 Å. Both Y–Cd bond lengths are 3.28 Å. Pt is bonded in a 6-coordinate geometry to nine Y atoms. Cd is bonded to nine Y and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdY9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.19 Å.
DOI: 10.17188/1664109
title: Materials Data on Ca2FeWO6 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: 10.17188/1664110
title: Materials Data on V4CrFe3O16 by Materials Project

description: V4CrFe3O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–59°. There is two shorter (1.70 Å) and two longer (1.81 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–59°. There is two shorter (1.70 Å) and two longer (1.81 Å) V–O bond length. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of V–O bond distances ranging from 1.70–1.87 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.11 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cr3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded to one V5+, one Cr3+, and two Fe3+ atoms to form distorted edge-sharing OVCrFe2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Cr3+ atom.
DOI: 10.17188/1664111
title: Materials Data on Al3Ru by Materials Project

description: Al3Ru is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded to twelve Al atoms to form RuAl12 cuboctahedra that share corners with six equivalent RuAl12 cuboctahedra, corners with twelve equivalent AlAl8Ru4 cuboctahedra, edges with eighteen AlAl8Ru4 cuboctahedra, faces with eight RuAl12 cuboctahedra, and faces with twelve AlAl8Ru4 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.73 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded to twelve Al atoms to form RuAl12 cuboctahedra that share corners with twelve equivalent RuAl12 cuboctahedra, edges with twenty-four AlAl8Ru4 cuboctahedra, faces with six equivalent RuAl12 cuboctahedra, and faces with twelve AlAl8Ru4 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.74 Å) Ru–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four Ru and eight Al atoms to form distorted AlAl8Ru4 cuboctahedra that share corners with four equivalent RuAl12 cuboctahedra, corners with fourteen equivalent AlAl8Ru4 cuboctahedra, edges with six RuAl12 cuboctahedra, edges with twelve AlAl8Ru4 cuboctahedra, faces with four RuAl12 cuboctahedra, and faces with sixteen AlAl8Ru4 cuboctahedra. There are four shorter (2.73 Å) and four longer (2.74 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Ru and eight Al atoms to form distorted AlAl8Ru4 cuboctahedra that share corners with twelve equivalent AlAl8Ru4 cuboctahedra, edges with eight RuAl12 cuboctahedra, edges with sixteen AlAl8Ru4 cuboctahedra, faces with four RuAl12 cuboctahedra, and faces with fourteen AlAl8Ru4 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.78 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four Ru and eight Al atoms to form distorted AlAl8Ru4 cuboctahedra that share corners with twelve AlAl8Ru4 cuboctahedra, edges with eight RuAl12 cuboctahedra, edges with sixteen AlAl8Ru4 cuboctahedra, faces with four RuAl12 cuboctahedra, and faces with fourteen AlAl8Ru4 cuboctahedra.