cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718876
title: Materials Data on LiFePO4 by Materials Project

description: LiFePO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.71 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one P5+ atom.
DOI: 10.17188/1718877
title: Materials Data on Eu3Th by Materials Project

description: ThEu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to twelve equivalent Eu atoms to form ThEu12 cuboctahedra that share corners with twelve equivalent ThEu12 cuboctahedra, edges with twenty-four equivalent EuEu8Th4 cuboctahedra, faces with six equivalent ThEu12 cuboctahedra, and faces with twelve equivalent EuEu8Th4 cuboctahedra. All Th–Eu bond lengths are 3.80 Å. Eu is bonded to four equivalent Th and eight equivalent Eu atoms to form EuEu8Th4 cuboctahedra that share corners with twelve equivalent EuEu8Th4 cuboctahedra, edges with eight equivalent ThEu12 cuboctahedra, edges with sixteen equivalent EuEu8Th4 cuboctahedra, faces with four equivalent ThEu12 cuboctahedra, and faces with fourteen equivalent EuEu8Th4 cuboctahedra. All Eu–Eu bond lengths are 3.80 Å.
DOI: 10.17188/1718878
title: Materials Data on CrO3 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: 10.17188/1718879
title: Materials Data on MnSb3XeF23 by Materials Project

description: XeF5MnSb3F18 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four XeF5 clusters and one MnSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.95 Å) and four longer (1.96 Å) Xe–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the MnSb3F18 framework, Mn is bonded to six F atoms to form MnF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are four shorter (2.12 Å) and two longer (2.15 Å) Mn–F bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Sb–F bond distances ranging from 1.88–1.96 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Mn and one Sb atom. In the sixth F site, F is bonded in a linear geometry to one Mn and one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Mn and one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1718880
title: Materials Data on Fe2Mo by Materials Project

description: Fe2Mo is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded in a 12-coordinate geometry to four equivalent Mo and twelve Fe atoms. There are one shorter (2.83 Å) and three longer (2.90 Å) Mo–Mo bond lengths. There are a spread of Mo–Fe bond distances ranging from 2.73–2.81 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Mo and six Fe atoms to form a mixture of face, edge, and corner-sharing FeFe6Mo6 cuboctahedra. There are two shorter (2.28 Å) and four longer (2.39 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six equivalent Mo and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeFe6Mo6 cuboctahedra.
DOI: 10.17188/1718881
title: Materials Data on BaLaMn2O6 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: 10.17188/1718882
title: Materials Data on Rb4TiO4 by Materials Project

description: Rb4TiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with two equivalent RbO5 trigonal bipyramids, and edges with two equivalent RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.79–2.89 Å. In the second Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with two equivalent RbO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and edges with two equivalent RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.78–3.04 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.22 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.48 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent RbO4 tetrahedra, corners with three equivalent RbO5 trigonal bipyramids, and an edgeedge with one RbO5 trigonal bipyramid. There is one shorter (1.85 Å) and three longer (1.86 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ti4+ atom.
DOI: 10.17188/1718884
title: Materials Data on Rb2CuAuCl6 by Materials Project

description: Rb2AuCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Rb–Cl bond lengths are 3.55 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.58 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.44 Å. Cl1- is bonded to four equivalent Rb1+, one Au3+, and one Cu1+ atom to form a mixture of distorted edge, face, and corner-sharing ClRb4CuAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1718887
title: Materials Data on HoMnFe by Materials Project

description: HoMnFe crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Ho, six equivalent Mn, and six equivalent Fe atoms. There are two shorter (3.12 Å) and two longer (3.14 Å) Ho–Ho bond lengths. There are four shorter (2.98 Å) and two longer (3.01 Å) Ho–Mn bond lengths. There are two shorter (2.98 Å) and four longer (3.02 Å) Ho–Fe bond lengths. Mn is bonded to six equivalent Ho, two equivalent Mn, and four equivalent Fe atoms to form MnHo6Mn2Fe4 cuboctahedra that share corners with eight equivalent FeHo6Mn4Fe2 cuboctahedra, corners with ten equivalent MnHo6Mn2Fe4 cuboctahedra, edges with six equivalent MnHo6Mn2Fe4 cuboctahedra, faces with six equivalent MnHo6Mn2Fe4 cuboctahedra, and faces with twelve equivalent FeHo6Mn4Fe2 cuboctahedra. Both Mn–Mn bond lengths are 2.58 Å. All Mn–Fe bond lengths are 2.55 Å. Fe is bonded to six equivalent Ho, four equivalent Mn, and two equivalent Fe atoms to form FeHo6Mn4Fe2 cuboctahedra that share corners with eight equivalent MnHo6Mn2Fe4 cuboctahedra, corners with ten equivalent FeHo6Mn4Fe2 cuboctahedra, edges with six equivalent FeHo6Mn4Fe2 cuboctahedra, faces with six equivalent FeHo6Mn4Fe2 cuboctahedra, and faces with twelve equivalent MnHo6Mn2Fe4 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å.
DOI: 10.17188/1718888
title: Materials Data on Ho5In3 by Materials Project

description: Ho5In3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six In atoms. There are a spread of Ho–In bond distances ranging from 3.19–3.53 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Ho and four equivalent In atoms. Both Ho–Ho bond lengths are 3.06 Å. All Ho–In bond lengths are 3.18 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to ten Ho atoms. In the second In site, In is bonded in a 10-coordinate geometry to eight equivalent Ho and two equivalent In atoms. Both In–In bond lengths are 3.06 Å.
DOI: 10.17188/1718889
title: Materials Data on Mn4S3N2 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: 10.17188/1718890
title: Materials Data on Ce2HfCo16 by Materials Project

description: Ce2HfCo16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to one Hf and nineteen Co atoms. The Ce–Hf bond length is 3.18 Å. There are a spread of Ce–Co bond distances ranging from 2.65–3.27 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.90–3.27 Å. Hf is bonded in a 1-coordinate geometry to one Ce and thirteen Co atoms. There are a spread of Hf–Co bond distances ranging from 2.41–2.75 Å. There are twelve inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with four equivalent CoCe3Co9 cuboctahedra, edges with two equivalent CoCe3Co9 cuboctahedra, and faces with eight CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.52 Å. In the second Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with four equivalent CoCe3Co9 cuboctahedra, edges with two equivalent CoCe3Co9 cuboctahedra, and faces with eight CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.53 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Hf, and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.46 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Hf, and eight Co atoms. There are four shorter (2.45 Å) and four longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a distorted linear geometry to one Ce, one Hf, and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.57–2.84 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Hf, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.59 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Hf, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.60 Å. In the eighth Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Hf, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.50–2.59 Å. In the ninth Co site, Co is bonded to three Ce and nine Co atoms to form a mixture of distorted edge, face, and corner-sharing CoCe3Co9 cuboctahedra. Both Co–Co bond lengths are 2.41 Å. In the tenth Co site, Co is bonded to three Ce and nine Co atoms to form a mixture of distorted edge, face, and corner-sharing CoCe3Co9 cuboctahedra. In the eleventh Co site, Co is bonded in a 12-coordinate geometry to three Ce, one Hf, and eight Co atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Co–Co bond lengths. In the twelfth Co site, Co is bonded in a 12-coordinate geometry to three Ce, one Hf, and eight Co atoms.
DOI: 10.17188/1718891
title: Materials Data on KP15 by Materials Project

description: KP15 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KP15 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 6-coordinate geometry to six P+0.07- atoms. There are a spread of K–P bond distances ranging from 3.43–3.57 Å. There are fifteen inequivalent P+0.07- sites. In the first P+0.07- site, P+0.07- is bonded to one K1+ and three P+0.07- atoms to form corner-sharing PKP3 trigonal pyramids. There are a spread of P–P bond distances ranging from 2.20–2.24 Å. In the second P+0.07- site, P+0.07- is bonded in a distorted trigonal non-coplanar geometry to three P+0.07- atoms. There are a spread of P–P bond distances ranging from 2.20–2.25 Å. In the third P+0.07- site, P+0.07- is bonded in a distorted trigonal non-coplanar geometry to three P+0.07- atoms. The P–P bond length is 2.31 Å. In the fourth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. Both P–P bond lengths are 2.21 Å. In the fifth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. There are one shorter (2.24 Å) and one longer (2.26 Å) P–P bond lengths. In the sixth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. There are one shorter (2.20 Å) and one longer (2.23 Å) P–P bond lengths. In the seventh P+0.07- site, P+0.07- is bonded to one K1+ and three P+0.07- atoms to form distorted corner-sharing PKP3 tetrahedra. There are one shorter (2.23 Å) and one longer (2.31 Å) P–P bond lengths. In the eighth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. There are a spread of P–P bond distances ranging from 2.20–2.26 Å. In the ninth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. The P–P bond length is 2.24 Å. In the tenth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. The P–P bond length is 2.16 Å. In the eleventh P+0.07- site, P+0.07- is bonded to one K1+ and three P+0.07- atoms to form distorted corner-sharing PKP3 tetrahedra. In the twelfth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. In the thirteenth P+0.07- site, P+0.07- is bonded in a trigonal non-coplanar geometry to three P+0.07- atoms. The P–P bond length is 2.24 Å. In the fourteenth P+0.07- site, P+0.07- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two P+0.07- atoms. The P–P bond length is 2.16 Å. In the fifteenth P+0.07- site, P+0.07- is bonded to one K1+ and three P+0.07- atoms to form corner-sharing PKP3 trigonal pyramids.
DOI: 10.17188/1718892
title: Materials Data on NbGeRh by Materials Project

description: NbRhGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent Ge atoms. There are a spread of Nb–Rh bond distances ranging from 2.97–3.08 Å. There are three shorter (2.73 Å) and two longer (2.80 Å) Nb–Ge bond lengths. Rh is bonded in a 12-coordinate geometry to six equivalent Nb, two equivalent Rh, and four equivalent Ge atoms. Both Rh–Rh bond lengths are 2.86 Å. There are three shorter (2.47 Å) and one longer (2.54 Å) Rh–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to five equivalent Nb and four equivalent Rh atoms.
DOI: 10.17188/1718893
title: Materials Data on Cs2Mn(TeS3)2 by Materials Project

description: Cs2Mn(TeS3)2 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.57 Å) and three longer (3.79 Å) Cs–S bond lengths. Mn2+ is bonded in an octahedral geometry to six equivalent S2- atoms. All Mn–S bond lengths are 2.61 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Te–S bond lengths are 2.38 Å. S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Mn2+, and one Te4+ atom.
DOI: 10.17188/1718894
title: Materials Data on CaSi(HO2)2 by Materials Project

description: CaH2SiO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.85 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Si4+, and one H1+ atom to form distorted corner-sharing OCa2SiH tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms.
DOI: 10.17188/1718895
title: Materials Data on ZrSn by Materials Project

description: ZrSn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. All Zr–Sn bond lengths are 3.10 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.
DOI: 10.17188/1718896
title: Materials Data on LiFePO4 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: 10.17188/1718897
title: Materials Data on ThAl2Fe3 by Materials Project

description: ThFe3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to ten Fe and eight equivalent Al atoms. There are a spread of Th–Fe bond distances ranging from 2.96–3.37 Å. All Th–Al bond lengths are 3.28 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Th, four equivalent Fe, and four equivalent Al atoms to form distorted FeTh4Al4Fe4 cuboctahedra that share corners with eight equivalent FeTh4Al4Fe4 cuboctahedra, corners with eight equivalent AlTh4Al2Fe6 cuboctahedra, edges with two equivalent FeTh4Al4Fe4 cuboctahedra, edges with eight equivalent AlTh4Al2Fe6 cuboctahedra, faces with two equivalent FeTh4Al4Fe4 cuboctahedra, and faces with eight equivalent AlTh4Al2Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å. All Fe–Al bond lengths are 2.55 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th, two equivalent Fe, and four equivalent Al atoms. All Fe–Al bond lengths are 2.58 Å. Al is bonded to four equivalent Th, six Fe, and two equivalent Al atoms to form distorted AlTh4Al2Fe6 cuboctahedra that share corners with four equivalent FeTh4Al4Fe4 cuboctahedra, corners with twelve equivalent AlTh4Al2Fe6 cuboctahedra, edges with four equivalent FeTh4Al4Fe4 cuboctahedra, edges with six equivalent AlTh4Al2Fe6 cuboctahedra, faces with four equivalent FeTh4Al4Fe4 cuboctahedra, and faces with six equivalent AlTh4Al2Fe6 cuboctahedra. Both Al–Al bond lengths are 2.67 Å.