cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681990
title: Materials Data on H4N2O3 by Materials Project

description: NH4NO3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two 1,1-dihydroxyhydrazine molecules; one ammonia molecule; one hydroxylamine, n-hydroxy- molecule; three water molecules; and one NH4NO3 cluster. In the NH4NO3 cluster, there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one N1+ atom. The N–N bond length is 1.17 Å. In the second N1+ site, N1+ is bonded in a distorted trigonal planar geometry to one N1+ and two O2- atoms. There is one shorter (1.42 Å) and one longer (1.47 Å) N–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one N1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one N1+ and one H1+ atom.
DOI: 10.17188/1681992
title: Materials Data on Sn2Pb2O7 by Materials Project

description: Pb2Sn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pb3+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six equivalent PbO8 hexagonal bipyramids and edges with six equivalent SnO6 octahedra. There are two shorter (2.33 Å) and six longer (2.62 Å) Pb–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. All Sn–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb3+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded to four equivalent Pb3+ atoms to form corner-sharing OPb4 tetrahedra.
DOI: 10.17188/1681993
title: Materials Data on Ca4Sn3S10 by Materials Project

description: Ca4Sn3S10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve S2- atoms to form distorted CaS12 cuboctahedra that share corners with eight equivalent CaS12 cuboctahedra, faces with five equivalent CaS12 cuboctahedra, and faces with eight SnS6 octahedra. There are a spread of Ca–S bond distances ranging from 3.32–3.57 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to five S2- atoms. There are one shorter (2.72 Å) and four longer (3.10 Å) Ca–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six SnS6 octahedra and faces with eight equivalent CaS12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.48 Å) and four longer (2.51 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted SnS6 octahedra that share corners with five SnS6 octahedra and faces with four equivalent CaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are a spread of Sn–S bond distances ranging from 2.37–2.62 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of face, edge, and corner-sharing SCa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded in a linear geometry to four equivalent Ca2+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a linear geometry to one Ca2+ and one Sn4+ atom.
DOI: 10.17188/1681994
title: Materials Data on Mo(RhO3)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: 10.17188/1681995
title: Materials Data on NaHo3 by Materials Project

description: NaHo3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to fourteen Ho atoms. There are eight shorter (3.43 Å) and six longer (3.96 Å) Na–Ho bond lengths. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Ho atoms. All Ho–Ho bond lengths are 3.43 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Ho atoms.
DOI: 10.17188/1681996
title: Materials Data on Fe6O5F7 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: 10.17188/1681997
title: Materials Data on GdTl(MoO4)2 by Materials Project

description: GdTl(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.60 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–2.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, one Mo6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one Mo6+ atom.
DOI: 10.17188/1681998
title: Materials Data on Li2Ni2SbO6 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: 10.17188/1681999
title: Materials Data on Ce19Ga13 by Materials Project

description: Ce19Ga13 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are seven inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to one Ce and five Ga atoms. The Ce–Ce bond length is 2.79 Å. There are a spread of Ce–Ga bond distances ranging from 3.06–3.30 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to one Ce and six Ga atoms. The Ce–Ce bond length is 2.79 Å. There are a spread of Ce–Ga bond distances ranging from 3.06–3.47 Å. In the third Ce site, Ce is bonded in a 4-coordinate geometry to one Ce and six Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.06–3.48 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to one Ce and five Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.07–3.28 Å. In the fifth Ce site, Ce is bonded to six Ga atoms to form corner-sharing CeGa6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ce–Ga bond distances ranging from 3.00–3.25 Å. In the sixth Ce site, Ce is bonded to six Ga atoms to form distorted corner-sharing CeGa6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. There are two shorter (2.90 Å) and four longer (3.27 Å) Ce–Ga bond lengths. In the seventh Ce site, Ce is bonded to six Ga atoms to form corner-sharing CeGa6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and four longer (3.18 Å) Ce–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight Ce atoms. In the second Ga site, Ga is bonded in a 7-coordinate geometry to seven Ce atoms. In the third Ga site, Ga is bonded in a 10-coordinate geometry to nine Ce and one Ga atom. The Ga–Ga bond length is 2.77 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to nine Ce and one Ga atom. The Ga–Ga bond length is 2.81 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to ten Ce atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to ten Ce atoms. In the seventh Ga site, Ga is bonded in a distorted q6 geometry to eight Ce and two Ga atoms.
DOI: 10.17188/1682000
title: Materials Data on Pm3Sm by Materials Project

description: SmPm3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Pm atoms to form SmPm12 cuboctahedra that share corners with twelve equivalent SmPm12 cuboctahedra, edges with twenty-four equivalent PmPm8Sm4 cuboctahedra, faces with six equivalent SmPm12 cuboctahedra, and faces with twelve equivalent PmPm8Sm4 cuboctahedra. All Sm–Pm bond lengths are 3.65 Å. Pm is bonded to four equivalent Sm and eight equivalent Pm atoms to form PmPm8Sm4 cuboctahedra that share corners with twelve equivalent PmPm8Sm4 cuboctahedra, edges with eight equivalent SmPm12 cuboctahedra, edges with sixteen equivalent PmPm8Sm4 cuboctahedra, faces with four equivalent SmPm12 cuboctahedra, and faces with fourteen equivalent PmPm8Sm4 cuboctahedra. All Pm–Pm bond lengths are 3.65 Å.
DOI: 10.17188/1682001
title: Materials Data on TiZnSnO4 by Materials Project

description: TiZnSnO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent SnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. Zn2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (1.94 Å) and two longer (2.66 Å) Zn–O bond lengths. Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with three equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Sn–O bond distances ranging from 2.14–2.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Sn2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+, two equivalent Zn2+, and one Sn2+ atom. In the fourth O2- site, O2- is bonded to one Ti4+ and three equivalent Sn2+ atoms to form a mixture of distorted edge and corner-sharing OTiSn3 trigonal pyramids.
DOI: 10.17188/1682003
title: Materials Data on U2RhC2 by Materials Project

description: U2RhC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded to five equivalent C atoms to form a mixture of distorted corner and edge-sharing UC5 square pyramids. There are one shorter (2.30 Å) and four longer (2.46 Å) U–C bond lengths. Rh is bonded in a distorted linear geometry to two equivalent C atoms. Both Rh–C bond lengths are 2.15 Å. C is bonded to five equivalent U and one Rh atom to form a mixture of corner and edge-sharing CU5Rh octahedra. The corner-sharing octahedra tilt angles range from 0–15°.
DOI: 10.17188/1682004
title: Materials Data on Ca4Ga3FeO10 by Materials Project

description: Ca4FeGa3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.04 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ga–O bond distances ranging from 1.84–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ga–O bond distances ranging from 1.96–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Fe3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Fe3+, and one Ga3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Ga3+ atoms to form distorted corner-sharing OCa2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Fe3+, and one Ga3+ atom.
DOI: 10.17188/1682005
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.20 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.93–3.08 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.94–3.06 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.20 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to ten Mg2+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to ten Mg2+ atoms.
DOI: 10.17188/1682006
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to one Mg and six Si atoms to form distorted MgMgSi6 octahedra that share corners with three equivalent SiMg4Si3 pentagonal bipyramids. The Mg–Mg bond length is 3.25 Å. There are a spread of Mg–Si bond distances ranging from 2.81–2.96 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to three Mg and seven Si atoms. There are one shorter (3.22 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.78–3.19 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.01 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.09 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.12 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.15 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four Mg and three Si atoms to form distorted SiMg4Si3 pentagonal bipyramids that share corners with three equivalent MgMgSi6 octahedra. The corner-sharing octahedra tilt angles range from 37–123°. There are a spread of Si–Si bond distances ranging from 2.38–2.43 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.43 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.37 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.41 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the eighth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.
DOI: 10.17188/1682008
title: Materials Data on AlH14C4NOF4 by Materials Project

description: (C4NH11)2H2(AlH2OF4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen molecules, two tetramethylammonium molecules, and one AlH2OF4 cluster. In the AlH2OF4 cluster, Al3+ is bonded to one O2- and four F1- atoms to form edge-sharing AlOF4 trigonal bipyramids. The Al–O bond length is 1.76 Å. There are a spread of Al–F bond distances ranging from 1.74–2.01 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.56 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one H1+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a water-like geometry to one Al3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1682009
title: Materials Data on Mn5FeO12 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: 10.17188/1682010
title: Materials Data on K2InGaCl6 by Materials Project

description: K2InGaCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent InCl6 octahedra, and faces with four equivalent GaCl6 octahedra. All K–Cl bond lengths are 3.80 Å. In1+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent GaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.55 Å. Ga3+ is bonded to six equivalent Cl1- atoms to form GaCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Cl bond lengths are 2.82 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one In1+, and one Ga3+ atom.
DOI: 10.17188/1682011
title: Materials Data on ThAlCu2 by Materials Project

description: ThCu2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Th–Cu bond lengths are 2.88 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Al atoms. All Cu–Al bond lengths are 2.88 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.
DOI: 10.17188/1682012
title: Materials Data on LuTiFe11 by Materials Project

description: LuFe11Ti crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Lu–Ti bond length is 3.16 Å. There are a spread of Lu–Fe bond distances ranging from 2.93–3.24 Å. Ti is bonded in a 1-coordinate geometry to one Lu and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Lu, one Ti, and nine Fe atoms to form distorted FeLu2TiFe9 cuboctahedra that share corners with twelve FeLu2TiFe9 cuboctahedra, edges with five FeLu2Fe10 cuboctahedra, and faces with eight FeLu2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.58 Å. In the second Fe site, Fe is bonded to two equivalent Lu and ten Fe atoms to form distorted FeLu2Fe10 cuboctahedra that share corners with eight equivalent FeLu2TiFe9 cuboctahedra, edges with six FeLu2Fe10 cuboctahedra, and faces with eight equivalent FeLu2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.57–2.65 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Lu, two equivalent Ti, and eight Fe atoms. There are two shorter (2.62 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Lu, one Ti, and nine Fe atoms. There are two shorter (2.63 Å) and one longer (2.69 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Lu, one Ti, and twelve Fe atoms. All Fe–Fe bond lengths are 2.92 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Lu, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.42 Å.