cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1312862
title: Materials Data on Na5TaO5 by Materials Project

description: Na5TaO5 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 to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with six NaO5 square pyramids, corners with two equivalent TaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, edges with three NaO5 square pyramids, an edgeedge with one TaO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.30–2.45 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two NaO5 square pyramids, corners with three equivalent TaO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with four NaO5 square pyramids, an edgeedge with one TaO5 trigonal bipyramid, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.35–2.47 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO5 square pyramids, a cornercorner with one TaO5 trigonal bipyramid, corners with four equivalent NaO4 trigonal pyramids, edges with four equivalent NaO5 square pyramids, edges with two equivalent TaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with seven NaO5 square pyramids, corners with four equivalent NaO4 trigonal pyramids, edges with four NaO5 square pyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Ta–O bond distances ranging from 1.91–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ta5+ atom to form distorted ONa5Ta octahedra that share corners with four equivalent ONa5Ta octahedra, corners with two equivalent ONa4Ta square pyramids, edges with four equivalent ONa5Ta octahedra, and edges with four equivalent ONa4Ta square pyramids. The corner-sharing octahedra tilt angles range from 16–31°. In the second O2- site, O2- is bonded to four Na1+ and one Ta5+ atom to form distorted ONa4Ta square pyramids that share corners with three ONa5Ta octahedra, corners with two equivalent ONa4Ta square pyramids, edges with six ONa5Ta octahedra, and an edgeedge with one ONa4Ta square pyramid. The corner-sharing octahedra tilt angles range from 31–68°. In the third O2- site, O2- is bonded to five Na1+ and one Ta5+ atom to form distorted ONa5Ta octahedra that share corners with four ONa5Ta octahedra, corners with two equivalent ONa4Ta square pyramids, edges with four ONa5Ta octahedra, and edges with four equivalent ONa4Ta square pyramids. The corner-sharing octahedra tilt angles range from 8–32°.
DOI: 10.17188/1312863
title: Materials Data on RbPd2F5 by Materials Project

description: RbPd2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.94–3.29 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six F1- atoms to form corner-sharing PdF6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Pd–F bond lengths are 2.20 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.00 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Pd2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two equivalent Pd2+ atoms.
DOI: 10.17188/1312864
title: Materials Data on CsK2PdF5 by Materials Project

description: CsK2PdF5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are two shorter (3.18 Å) and eight longer (3.27 Å) Cs–F bond lengths. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.92 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 1.99 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to two equivalent Cs1+, three equivalent K1+, and one Pd2+ atom. In the second F1- site, F1- is bonded to two equivalent Cs1+ and four equivalent K1+ atoms to form corner-sharing FCs2K4 octahedra. The corner-sharing octahedra tilt angles range from 0–32°.
DOI: 10.17188/1312865
title: Materials Data on Ba3NaNbO6 by Materials Project

description: NaBa3NbO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.48 Å. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.03 Å. Nb5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Nb–O bond lengths are 2.05 Å. O2- is bonded in a 6-coordinate geometry to one Na1+, four equivalent Ba2+, and one Nb5+ atom.
DOI: 10.17188/1312866
title: Materials Data on Ba3NaTaO6 by Materials Project

description: NaBa3TaO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.48 Å. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.04 Å. Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.03 Å. O2- is bonded in a 6-coordinate geometry to one Na1+, four equivalent Ba2+, and one Ta5+ atom.
DOI: 10.17188/1312867
title: Materials Data on Rb2HgF4 by Materials Project

description: Rb2HgF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.72–3.33 Å. Hg2+ is bonded to six F1- atoms to form corner-sharing HgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.27 Å) and four longer (2.34 Å) Hg–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Rb1+ and two equivalent Hg2+ atoms to form a mixture of corner, edge, and face-sharing FRb4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second F1- site, F1- is bonded to five equivalent Rb1+ and one Hg2+ atom to form distorted FRb5Hg octahedra that share corners with seventeen FRb4Hg2 octahedra, edges with eight equivalent FRb5Hg octahedra, and faces with four equivalent FRb4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.
DOI: 10.17188/1312868
title: Materials Data on Cs2HgF4 by Materials Project

description: Cs2HgF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.37 Å. Hg2+ is bonded to six F1- atoms to form corner-sharing HgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.27 Å) and four longer (2.38 Å) Hg–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of corner, edge, and face-sharing FCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second F1- site, F1- is bonded to five equivalent Cs1+ and one Hg2+ atom to form distorted FCs5Hg octahedra that share corners with seventeen FCs4Hg2 octahedra, edges with eight equivalent FCs5Hg octahedra, and faces with four equivalent FCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
DOI: 10.17188/1312869
title: Materials Data on K2Sn2S5 by Materials Project

description: K2Sn2S5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.16–3.73 Å. Sn4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.43–2.68 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent K1+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing SK3Sn2 square pyramids. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to four equivalent K1+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent K1+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1312870
title: Materials Data on K2Sn2Se5 by Materials Project

description: K2Sn2Se5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.34–3.99 Å. Sn4+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing SnSe5 trigonal bipyramids. There are a spread of Sn–Se bond distances ranging from 2.57–2.87 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded to three equivalent K1+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing SeK3Sn2 square pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent K1+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1312871
title: Materials Data on Mg2Ni3P by Materials Project

description: Mg2Ni3P crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg, nine equivalent Ni, and three equivalent P atoms. There are one shorter (2.72 Å) and three longer (3.01 Å) Mg–Mg bond lengths. There are three shorter (2.67 Å) and six longer (2.84 Å) Mg–Ni bond lengths. All Mg–P bond lengths are 2.91 Å. Ni is bonded to six equivalent Mg, four equivalent Ni, and two equivalent P atoms to form distorted NiMg6Ni4P2 cuboctahedra that share corners with four equivalent PMg6Ni6 cuboctahedra, corners with fourteen equivalent NiMg6Ni4P2 cuboctahedra, edges with six equivalent NiMg6Ni4P2 cuboctahedra, faces with six equivalent PMg6Ni6 cuboctahedra, and faces with twelve equivalent NiMg6Ni4P2 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. Both Ni–P bond lengths are 2.31 Å. P is bonded to six equivalent Mg and six equivalent Ni atoms to form distorted PMg6Ni6 cuboctahedra that share corners with six equivalent PMg6Ni6 cuboctahedra, corners with twelve equivalent NiMg6Ni4P2 cuboctahedra, edges with six equivalent PMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiMg6Ni4P2 cuboctahedra.
DOI: 10.17188/1312872
title: Materials Data on K2TaCuSe4 by Materials Project

description: K2TaCuSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded to eight equivalent Se2- atoms to form distorted KSe8 hexagonal bipyramids that share corners with four equivalent KSe8 hexagonal bipyramids, corners with two equivalent TaSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, edges with six equivalent KSe8 hexagonal bipyramids, edges with two equivalent CuSe4 tetrahedra, edges with three equivalent TaSe4 tetrahedra, and faces with two equivalent KSe8 hexagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.52–3.72 Å. Ta5+ is bonded to four equivalent Se2- atoms to form TaSe4 tetrahedra that share corners with four equivalent KSe8 hexagonal bipyramids, edges with six equivalent KSe8 hexagonal bipyramids, and edges with two equivalent CuSe4 tetrahedra. All Ta–Se bond lengths are 2.43 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent KSe8 hexagonal bipyramids, edges with four equivalent KSe8 hexagonal bipyramids, and edges with two equivalent TaSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Ta5+, and one Cu1+ atom.
DOI: 10.17188/1312873
title: Materials Data on NaSi2N3 by Materials Project

description: NaSi2N3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–2.61 Å. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.78 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Na1+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded to one Na1+ and three equivalent Si4+ atoms to form distorted corner-sharing NNaSi3 trigonal pyramids.
DOI: 10.17188/1312874
title: Materials Data on Ba3Dy4O9 by Materials Project

description: Ba3Dy4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.77 Å) and three longer (2.81 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.80 Å) and three longer (2.81 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.69 Å. There are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.42 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (2.25 Å) and three longer (2.30 Å) Dy–O bond lengths. In the third Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.22 Å) and three longer (2.46 Å) Dy–O bond lengths. In the fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (2.25 Å) and three longer (2.32 Å) Dy–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and three Dy3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Dy3+ atoms. In the third O2- site, O2- is bonded to three Ba2+ and two Dy3+ atoms to form a mixture of distorted edge and corner-sharing OBa3Dy2 square pyramids.
DOI: 10.17188/1312875
title: Materials Data on Hg3(AsO4)2 by Materials Project

description: Hg3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.16–2.59 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.91 Å. In the third Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.15–2.98 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Hg2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Hg2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one As5+ atom.
DOI: 10.17188/1312877
title: Materials Data on Cu2WS4 by Materials Project

description: Cu2WS4 crystallizes in the tetragonal P-42m space group. The structure is two-dimensional and consists of one Cu2WS4 sheet oriented in the (0, 0, 1) direction. W6+ is bonded to four equivalent S2- atoms to form WS4 tetrahedra that share edges with four equivalent CuS4 tetrahedra. All W–S bond lengths are 2.25 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent WS4 tetrahedra. All Cu–S bond lengths are 2.33 Å. S2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1312878
title: Materials Data on Ca2PN3 by Materials Project

description: Ca2PN3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven N3- atoms to form CaN7 pentagonal bipyramids that share corners with four equivalent CaN7 pentagonal bipyramids, a cornercorner with one PN4 tetrahedra, corners with four equivalent CaN5 trigonal bipyramids, edges with three equivalent CaN7 pentagonal bipyramids, edges with four equivalent PN4 tetrahedra, and edges with four equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.47–2.64 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with four equivalent CaN7 pentagonal bipyramids, corners with five equivalent PN4 tetrahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with four equivalent CaN7 pentagonal bipyramids, and edges with three equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.44–2.64 Å. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share a cornercorner with one CaN7 pentagonal bipyramid, corners with two equivalent PN4 tetrahedra, corners with five equivalent CaN5 trigonal bipyramids, and edges with four equivalent CaN7 pentagonal bipyramids. There are a spread of P–N bond distances ranging from 1.63–1.68 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded to five Ca2+ and one P5+ atom to form a mixture of distorted corner and edge-sharing NCa5P octahedra. The corner-sharing octahedra tilt angles range from 16–56°. In the third N3- site, N3- is bonded to five Ca2+ and one P5+ atom to form a mixture of distorted corner and edge-sharing NCa5P octahedra. The corner-sharing octahedra tilt angles range from 15–56°.
DOI: 10.17188/1312879
title: Materials Data on CsNbN2 by Materials Project

description: CsNbN2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve equivalent N3- atoms. All Cs–N bond lengths are 3.73 Å. Nb5+ is bonded to four equivalent N3- atoms to form corner-sharing NbN4 tetrahedra. All Nb–N bond lengths are 1.95 Å. N3- is bonded in a linear geometry to six equivalent Cs1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1312880
title: Materials Data on TaInO4 by Materials Project

description: InTaO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with eight equivalent InO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ta–O bond distances ranging from 1.91–2.14 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of In–O bond distances ranging from 2.16–2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one In3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent In3+ atoms.
DOI: 10.17188/1312881
title: Materials Data on HoAl3 by Materials Project

description: HoAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with twelve HoAl12 cuboctahedra, edges with fifteen AlHo4Al8 cuboctahedra, faces with six HoAl12 cuboctahedra, and faces with six AlHo4Al8 cuboctahedra. There are a spread of Ho–Al bond distances ranging from 2.97–3.05 Å. In the second Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent AlHo4Al8 cuboctahedra, corners with nine HoAl12 cuboctahedra, edges with twelve equivalent AlHo4Al8 cuboctahedra, faces with seven HoAl12 cuboctahedra, and faces with nine equivalent AlHo4Al8 cuboctahedra. There are a spread of Ho–Al bond distances ranging from 3.02–3.04 Å. In the third Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent HoAl12 cuboctahedra, corners with twelve equivalent AlHo4Al8 cuboctahedra, edges with six equivalent AlHo4Al8 cuboctahedra, faces with six equivalent AlHo4Al8 cuboctahedra, and faces with eight HoAl12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.07 Å) Ho–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four Ho and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.95 Å. In the second Al site, Al is bonded to four Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with four equivalent HoAl12 cuboctahedra, corners with fourteen AlHo4Al8 cuboctahedra, edges with four equivalent AlHo4Al8 cuboctahedra, edges with six HoAl12 cuboctahedra, faces with four HoAl12 cuboctahedra, and faces with six AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 3.04 Å. In the third Al site, Al is bonded to four Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with two equivalent HoAl12 cuboctahedra, corners with ten AlHo4Al8 cuboctahedra, edges with seven HoAl12 cuboctahedra, edges with eight equivalent AlHo4Al8 cuboctahedra, faces with four HoAl12 cuboctahedra, and faces with ten AlHo4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.95–3.07 Å.