cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759941
title: Materials Data on CoMo4N5 by Materials Project

description: Mo4CoN5 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mo+3.25+ sites. In the first Mo+3.25+ site, Mo+3.25+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing MoN6 pentagonal pyramids. There are two shorter (2.13 Å) and four longer (2.18 Å) Mo–N bond lengths. In the second Mo+3.25+ site, Mo+3.25+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing MoN6 pentagonal pyramids. There are four shorter (2.18 Å) and two longer (2.19 Å) Mo–N bond lengths. In the third Mo+3.25+ site, Mo+3.25+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing MoN6 pentagonal pyramids. There are four shorter (2.16 Å) and two longer (2.19 Å) Mo–N bond lengths. In the fourth Mo+3.25+ site, Mo+3.25+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing MoN6 pentagonal pyramids. There are four shorter (2.16 Å) and two longer (2.17 Å) Mo–N bond lengths. Co2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are four shorter (2.07 Å) and two longer (2.36 Å) Co–N bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Mo+3.25+ and four equivalent Co2+ atoms. In the second N3- site, N3- is bonded to six Mo+3.25+ atoms to form a mixture of distorted corner, edge, and face-sharing NMo6 pentagonal pyramids. In the third N3- site, N3- is bonded to six Mo+3.25+ atoms to form a mixture of distorted corner, edge, and face-sharing NMo6 pentagonal pyramids. In the fourth N3- site, N3- is bonded to six Mo+3.25+ atoms to form a mixture of distorted corner, edge, and face-sharing NMo6 pentagonal pyramids. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Mo+3.25+ and two equivalent Co2+ atoms.
DOI: 10.17188/1759943
title: Materials Data on HgS2O7 by Materials Project

description: HgSO3SO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.33–2.46 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent HgO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There is three shorter (1.46 Å) and one longer (1.66 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent HgO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of S–O bond distances ranging from 1.46–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and one S6+ atom.
DOI: 10.17188/1759944
title: Materials Data on MgTi by Materials Project

description: MgTi crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Ti atoms to form distorted MgMg4Ti8 cuboctahedra that share corners with four equivalent TiMg4Ti8 cuboctahedra, corners with eight MgMg4Ti8 cuboctahedra, edges with eleven MgMg7Ti5 cuboctahedra, faces with six equivalent TiMg4Ti8 cuboctahedra, and faces with eight MgMg4Ti8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.06 Å. There are a spread of Mg–Ti bond distances ranging from 3.01–3.12 Å. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with two equivalent TiMg4Ti8 cuboctahedra, corners with ten MgMg4Ti8 cuboctahedra, edges with four equivalent TiMg4Ti8 cuboctahedra, edges with eleven MgMg4Ti8 cuboctahedra, faces with three equivalent TiMg4Ti8 cuboctahedra, and faces with nine MgMg4Ti8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.17 Å. There are a spread of Mg–Ti bond distances ranging from 3.08–3.20 Å. In the third Mg site, Mg is bonded to seven Mg and five Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with four equivalent TiMg4Ti8 cuboctahedra, corners with eight MgMg4Ti8 cuboctahedra, edges with seven equivalent TiMg4Ti8 cuboctahedra, edges with eight MgMg4Ti8 cuboctahedra, a faceface with one TiMg4Ti8 cuboctahedra, and faces with eleven MgMg4Ti8 cuboctahedra. Both Mg–Mg bond lengths are 3.03 Å. There are a spread of Mg–Ti bond distances ranging from 3.07–3.34 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with two equivalent TiMg4Ti8 cuboctahedra, corners with ten MgMg4Ti8 cuboctahedra, edges with eleven MgMg7Ti5 cuboctahedra, faces with four equivalent TiMg4Ti8 cuboctahedra, and faces with ten MgMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.72–2.88 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to seven Mg and four Ti atoms. The Ti–Ti bond length is 2.73 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to seven Mg and four Ti atoms.
DOI: 10.17188/1759945
title: Materials Data on LiNiSnO4 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: 10.17188/1759946
title: Materials Data on Zr2HC by Materials Project

description: Zr2CH crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Zr+2.50+ sites. In the first Zr+2.50+ site, Zr+2.50+ is bonded in a distorted rectangular see-saw-like geometry to three equivalent C4- and one H1- atom. All Zr–C bond lengths are 2.31 Å. The Zr–H bond length is 2.08 Å. In the second Zr+2.50+ site, Zr+2.50+ is bonded to three equivalent C4- and three equivalent H1- atoms to form edge-sharing ZrH3C3 octahedra. All Zr–C bond lengths are 2.34 Å. All Zr–H bond lengths are 2.11 Å. C4- is bonded to six Zr+2.50+ atoms to form CZr6 octahedra that share corners with six equivalent HZr4 tetrahedra, edges with six equivalent CZr6 octahedra, and edges with three equivalent HZr4 tetrahedra. H1- is bonded to four Zr+2.50+ atoms to form HZr4 tetrahedra that share corners with six equivalent CZr6 octahedra, corners with six equivalent HZr4 tetrahedra, and edges with three equivalent CZr6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°.
DOI: 10.17188/1759947
title: Materials Data on CaLaFeCuO6 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: 10.17188/1759949
title: Materials Data on Na6Mn7O10 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: 10.17188/1759950
title: Materials Data on LiMn(PO3)4 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: 10.17188/1759951
title: Materials Data on Dy2Ga3Cu by Materials Project

description: Dy2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Dy–Cu bond lengths are 2.89 Å. There are a spread of Dy–Ga bond distances ranging from 2.98–3.39 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Dy–Cu bond lengths are 3.21 Å. There are six shorter (2.96 Å) and three longer (3.37 Å) Dy–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. There are three shorter (2.56 Å) and one longer (2.98 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Dy, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 3.09 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. All Ga–Ga bond lengths are 2.61 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Cu, and three equivalent Ga atoms.
DOI: 10.17188/1759952
title: Materials Data on Li3YN2 by Materials Project

description: Li3YN2 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.04–2.31 Å. Y3+ is bonded to four N3- atoms to form corner-sharing YN4 tetrahedra. All Y–N bond lengths are 2.29 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a hexagonal bipyramidal geometry to six equivalent Li1+ and two equivalent Y3+ atoms. In the second N3- site, N3- is bonded in a 8-coordinate geometry to four equivalent Li1+ and two equivalent Y3+ atoms.
DOI: 10.17188/1759953
title: Materials Data on C3IN by Materials Project

description: C3NI is alpha U structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two iodomethylaziridine molecules. there are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted bent 150 degrees geometry to one N3- and one I1- atom. The C–N bond length is 1.19 Å. The C–I bond length is 2.02 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.54 Å. N3- is bonded in a 1-coordinate geometry to three C+1.33+ atoms. I1- is bonded in a distorted single-bond geometry to one C+1.33+ atom.
DOI: 10.17188/1759955
title: Materials Data on Ti3(HO2)2 by Materials Project

description: Ti3(HO2)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two Ti3(HO2)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.15 Å) and three longer (2.16 Å) Ti–O bond lengths. In the second Ti2+ site, Ti2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ti–O bond lengths are 2.11 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti2+ and one H1+ atom. All O–Ti bond lengths are 2.16 Å. In the second O2- site, O2- is bonded to six Ti2+ atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Ti bond lengths are 2.15 Å. In the third O2- site, O2- is bonded to six Ti2+ atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti2+ and one H1+ atom. The O–H bond length is 0.99 Å.
DOI: 10.17188/1759956
title: Materials Data on ErAlO3 by Materials Project

description: ErAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er3+ is bonded to twelve equivalent O2- atoms to form ErO12 cuboctahedra that share corners with twelve equivalent ErO12 cuboctahedra, faces with six equivalent ErO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Er–O bond lengths are 2.61 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent ErO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.85 Å. O2- is bonded in a distorted linear geometry to four equivalent Er3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1759957
title: Materials Data on Li10V(SiO5)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1759958
title: Materials Data on InAsH2O5 by Materials Project

description: InAsH2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with five equivalent AsO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.12–2.26 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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 (1.71 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one In3+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms.
DOI: 10.17188/1759959
title: Materials Data on FeRu(NF)6 by Materials Project

description: RuFe(NF)6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ru5+ is bonded in an octahedral geometry to six equivalent N+0.33- atoms. All Ru–N bond lengths are 1.95 Å. Fe3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Fe–F bond lengths are 2.04 Å. N+0.33- is bonded in a 2-coordinate geometry to one Ru5+ and one F1- atom. The N–F bond length is 1.55 Å. F1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one N+0.33- atom.
DOI: 10.17188/1759960
title: Materials Data on CaC2(NO)2 by Materials Project

description: CaC2(NO)2 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. Both Ca–N bond lengths are 2.47 Å. There are a spread of Ca–O bond distances ranging from 2.40–2.94 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.30 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent C4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one C4+ atom.
DOI: 10.17188/1759961
title: Materials Data on Hf2TlC by Materials Project

description: Hf2TlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 3-coordinate geometry to three equivalent Tl and three equivalent C atoms. All Hf–Tl bond lengths are 3.16 Å. All Hf–C bond lengths are 2.28 Å. Tl is bonded to six equivalent Hf atoms to form distorted TlHf6 cuboctahedra that share corners with six equivalent CHf6 octahedra, edges with six equivalent TlHf6 cuboctahedra, and edges with six equivalent CHf6 octahedra. The corner-sharing octahedral tilt angles are 20°. C is bonded to six equivalent Hf atoms to form CHf6 octahedra that share corners with six equivalent TlHf6 cuboctahedra, edges with six equivalent TlHf6 cuboctahedra, and edges with six equivalent CHf6 octahedra.
DOI: 10.17188/1759962
title: Materials Data on KCaEr2CuS5 by Materials Project

description: KCaEr2CuS5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.12–3.84 Å. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with four equivalent ErS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent CaS6 octahedra, and edges with six equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.77 Å) and four longer (2.89 Å) Ca–S bond lengths. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent CaS6 octahedra, edges with three equivalent CaS6 octahedra, edges with four equivalent ErS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–41°. There are a spread of Er–S bond distances ranging from 2.67–2.81 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CaS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.33 Å) and two longer (2.36 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one K1+, two equivalent Ca2+, and three equivalent Er3+ atoms to form distorted SKCa2Er3 square pyramids that share corners with four equivalent SK2CaEr2Cu octahedra, corners with three equivalent SKCa2Er3 square pyramids, edges with five equivalent SK2CaEr2Cu octahedra, and edges with five equivalent SKCa2Er3 square pyramids. The corner-sharing octahedra tilt angles range from 7–41°. In the second S2- site, S2- is bonded to two equivalent K1+, one Ca2+, two equivalent Er3+, and one Cu1+ atom to form distorted SK2CaEr2Cu octahedra that share corners with three equivalent SK2CaEr2Cu octahedra, corners with four equivalent SKCa2Er3 square pyramids, edges with two equivalent SK2CaEr2Cu octahedra, edges with five equivalent SKCa2Er3 square pyramids, and a faceface with one SK2CaEr2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Er3+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1759963
title: Materials Data on Li3Gd3(TeO6)2 by Materials Project

description: Li3Gd3Te2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Li–O bond lengths are 1.92 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.51 Å) Gd–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Gd3+, and one Te6+ atom.
DOI: 10.17188/1759965
title: Materials Data on RbGe2N3 by Materials Project

description: RbGe2N3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of Rb–N bond distances ranging from 2.82–3.24 Å. Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.79–1.94 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Ge4+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to three equivalent Rb1+ and three equivalent Ge4+ atoms.
DOI: 10.17188/1759966
title: Materials Data on ScV2O2 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: 10.17188/1759968
title: Materials Data on Tb2(Al3Ir)3 by Materials Project

description: Tb2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Tb–Al bond distances ranging from 3.05–3.15 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are four shorter (2.57 Å) and four longer (2.62 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.56–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb, three Ir, and one Al atom. The Al–Al bond length is 2.78 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Tb, three Ir, and five Al atoms. There are one shorter (2.72 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Ir, and two equivalent Al atoms.