cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654929
title: Materials Data on K4H5(SeO4)4 by Materials Project

description: K4H5(SeO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to one H and eight O atoms. The K–H bond length is 2.82 Å. There are a spread of K–O bond distances ranging from 2.78–3.08 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.74–2.97 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to one K and two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two equivalent O atoms. Both H–O bond lengths are 1.22 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.78 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two K and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to two K, one H, and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one H, and one Se atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one H, and one Se atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one K, one H, and one Se atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three K and one Se atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one K, one H, and one Se atom.
DOI: 10.17188/1654930
title: Materials Data on Tb3CrS6 by Materials Project

description: Tb3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.78–2.97 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.78–3.07 Å. In the third Tb3+ site, Tb3+ is bonded to seven S2- atoms to form distorted TbS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Tb–S bond distances ranging from 2.73–2.87 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent TbS7 pentagonal bipyramids. There are two shorter (2.41 Å) and four longer (2.47 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent TbS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.35 Å) and four longer (2.50 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to three Tb3+ and one Cr3+ atom to form distorted STb3Cr trigonal pyramids that share corners with two equivalent STb4Cr square pyramids, corners with five STb5 trigonal bipyramids, corners with three equivalent STb3Cr trigonal pyramids, and a faceface with one STb5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 trigonal bipyramids that share corners with four equivalent STb4Cr square pyramids, a cornercorner with one STb3Cr2 trigonal bipyramid, corners with two equivalent STb3Cr trigonal pyramids, an edgeedge with one STb4Cr square pyramid, edges with four STb5 trigonal bipyramids, and a faceface with one STb3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four Tb3+ and one Cr3+ atom to form distorted STb4Cr square pyramids that share a cornercorner with one STb4Cr square pyramid, corners with four equivalent STb5 trigonal bipyramids, corners with two equivalent STb3Cr trigonal pyramids, edges with two equivalent STb4Cr square pyramids, and edges with five STb5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to three Tb3+ and two equivalent Cr3+ atoms to form distorted STb3Cr2 trigonal bipyramids that share corners with five STb5 trigonal bipyramids, corners with three equivalent STb3Cr trigonal pyramids, edges with four equivalent STb4Cr square pyramids, and edges with three STb3Cr2 trigonal bipyramids.
DOI: 10.17188/1654931
title: Materials Data on Zn(Br2N)2 by Materials Project

description: (ZnBr2)3ZnNBr3(BrN)7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-eight bromamine molecules, four ZnNBr3 clusters, and twelve zinc dibromide molecules. In each ZnNBr3 cluster, Zn2+ is bonded in a distorted bent 150 degrees geometry to three Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.23–3.35 Å. N1+ is bonded in a single-bond geometry to one Br1- atom. The N–Br bond length is 1.78 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Zn2+ and one N1+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1654932
title: Materials Data on Ba(CuP)2 by Materials Project

description: Ba(CuP)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ba2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Ba–P bond lengths are 3.12 Å. Cu2+ is bonded in a distorted single-bond geometry to one P3- atom. The Cu–P bond length is 2.28 Å. P3- is bonded in a 4-coordinate geometry to one Ba2+, one Cu2+, and two equivalent P3- atoms. There are one shorter (2.20 Å) and one longer (2.21 Å) P–P bond lengths.
DOI: 10.17188/1654933
title: Materials Data on Cs2PbN2(ClO3)2 by Materials Project

description: Cs2PbN2(O3Cl)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eight O2- and four equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.74 Å. There are two shorter (3.57 Å) and two longer (3.97 Å) Cs–Cl bond lengths. Pb2+ is bonded to four equivalent O2- and four equivalent Cl1- atoms to form distorted corner-sharing PbCl4O4 hexagonal bipyramids. All Pb–O bond lengths are 2.82 Å. All Pb–Cl bond lengths are 2.90 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one N5+, and one Cl1- atom. The O–Cl bond length is 3.48 Å. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+, one Pb2+, one N5+, and one Cl1- atom. The O–Cl bond length is 3.41 Å. Cl1- is bonded in a 4-coordinate geometry to four equivalent Cs1+, two equivalent Pb2+, and three O2- atoms.
DOI: 10.17188/1654934
title: Materials Data on Tb2MgCu2 by Materials Project

description: MgTb2Cu2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded to eight equivalent Tb and four equivalent Cu atoms to form a mixture of distorted face and corner-sharing MgTb8Cu4 cuboctahedra. All Mg–Tb bond lengths are 3.40 Å. All Mg–Cu bond lengths are 3.10 Å. Tb is bonded in a 6-coordinate geometry to four equivalent Mg and six equivalent Cu atoms. There are two shorter (2.90 Å) and four longer (2.96 Å) Tb–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Tb, and one Cu atom. The Cu–Cu bond length is 2.60 Å.
DOI: 10.17188/1654935
title: Materials Data on MnC4NO5 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: 10.17188/1654936
title: Materials Data on Li8Mn3Fe5(BO3)8 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: 10.17188/1654937
title: Materials Data on Ca2Mg by Materials Project

description: Ca2Mg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ca atoms to form a mixture of corner, edge, and face-sharing CaCa12 cuboctahedra. There are six shorter (3.79 Å) and six longer (3.88 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to three equivalent Ca and three equivalent Mg atoms to form distorted CaCa3Mg3 cuboctahedra that share corners with eighteen CaCa12 cuboctahedra, edges with twelve CaCa12 cuboctahedra, and faces with two CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.50 Å. In the third Ca site, Ca is bonded to six equivalent Mg atoms to form distorted CaMg6 cuboctahedra that share corners with twelve equivalent CaCa3Mg3 cuboctahedra, edges with six equivalent CaMg6 cuboctahedra, and faces with two equivalent CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.56 Å. Mg is bonded in a 6-coordinate geometry to six Ca atoms.
DOI: 10.17188/1654938
title: Materials Data on Co3OF5 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: 10.17188/1654939
title: Materials Data on Li(MoO3)3 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: 10.17188/1654940
title: Materials Data on Li6V3P8O29 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: 10.17188/1654941
title: Materials Data on La2Ti2O5 by Materials Project

description: La2Ti2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.53–3.06 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are four shorter (1.98 Å) and two longer (2.03 Å) Ti–O bond lengths. In the second Ti2+ site, Ti2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Ti2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent La3+ and two Ti2+ atoms. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Ti2+ atoms to form distorted face-sharing OLa4Ti2 octahedra.
DOI: 10.17188/1654943
title: Materials Data on Co6O5F7 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: 10.17188/1654944
title: Materials Data on Ca4IrN4 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: 10.17188/1654945
title: Materials Data on Y2ZnRh by Materials Project

description: Y2RhZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2RhZn ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Rh and one Zn atom. The Y–Rh bond length is 2.39 Å. The Y–Zn bond length is 3.06 Å. Rh is bonded in a linear geometry to two equivalent Y atoms. Zn is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1654946
title: Materials Data on CsP2H5O8 by Materials Project

description: CsH5(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.30 Å. There are a spread of Cs–O bond distances ranging from 3.17–3.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms.
DOI: 10.17188/1654947
title: Materials Data on NdSiPt by Materials Project

description: NdPtSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Nd2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are four shorter (3.20 Å) and two longer (3.24 Å) Nd–Si bond lengths. Pt2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. There are one shorter (2.42 Å) and two longer (2.43 Å) Pt–Si bond lengths. Si4- is bonded in a distorted trigonal planar geometry to six equivalent Nd2+ and three equivalent Pt2+ atoms.
DOI: 10.17188/1654948
title: Materials Data on Cs2Ge(TeO4)3 by Materials Project

description: Cs2Ge(TeO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with three equivalent GeO6 octahedra and corners with nine equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are three shorter (3.09 Å) and three longer (3.10 Å) Cs–O bond lengths. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent CsO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–66°. All Ge–O bond lengths are 1.93 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent GeO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 43–71°. There is two shorter (1.91 Å) and four longer (1.98 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ge4+, and one Te6+ atom.
DOI: 10.17188/1654949
title: Materials Data on CsTmI3 by Materials Project

description: CsTmI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine I atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.45 Å. Tm is bonded to six I atoms to form corner-sharing TmI6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Tm–I bond distances ranging from 3.05–3.08 Å. There are two inequivalent I sites. In the first I site, I is bonded to three equivalent Cs and two equivalent Tm atoms to form a mixture of distorted edge and corner-sharing ICs3Tm2 trigonal bipyramids. In the second I site, I is bonded in a 4-coordinate geometry to three equivalent Cs and two equivalent Tm atoms.
DOI: 10.17188/1654951
title: Materials Data on YAlAu2 by Materials Project

description: YAu2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YAu2Al ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Au atoms. Both Y–Au bond lengths are 2.92 Å. Au is bonded in a linear geometry to one Y and one Al atom. The Au–Al bond length is 2.52 Å. Al is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1654952
title: Materials Data on UBCO5 by Materials Project

description: UO3CBO2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four metaboric acid molecules, four methane molecules, and four UO3 clusters. In each UO3 cluster, U3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.83 Å) and one longer (1.90 Å) U–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U3+ atom.
DOI: 10.17188/1654954
title: Materials Data on NaSn3 by Materials Project

description: NaSn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve equivalent Sn atoms to form a mixture of face and corner-sharing NaSn12 cuboctahedra. There are six shorter (3.36 Å) and six longer (3.47 Å) Na–Sn bond lengths. Sn is bonded in a 4-coordinate geometry to four equivalent Na atoms.
DOI: 10.17188/1654960
title: Materials Data on Ti4In2CoNi by Materials Project

description: Ti4CoNiIn2 is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to one Co, three equivalent Ni, and four equivalent In atoms. The Ti–Co bond length is 2.78 Å. All Ti–Ni bond lengths are 2.78 Å. There are three shorter (2.78 Å) and one longer (2.79 Å) Ti–In bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.78 Å. The Ti–Ni bond length is 2.78 Å. All Ti–In bond lengths are 2.78 Å. In the third Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.78 Å. The Ti–Ni bond length is 2.78 Å. All Ti–In bond lengths are 2.78 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.78 Å. The Ti–Ni bond length is 2.78 Å. All Ti–In bond lengths are 2.78 Å. Co is bonded in a body-centered cubic geometry to eight Ti atoms. Ni is bonded in a body-centered cubic geometry to eight Ti atoms. In is bonded in a body-centered cubic geometry to eight Ti atoms.
DOI: 10.17188/1654961
title: Materials Data on PmZnHg2 by Materials Project

description: PmHg2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Pm–Hg bond lengths are 3.12 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Zn atoms. All Hg–Zn bond lengths are 3.12 Å. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms.
DOI: 10.17188/1654963
title: Materials Data on Li4Cr3CoO8 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: 10.17188/1654964
title: Materials Data on Nb3Fe3N by Materials Project

description: Fe3Nb3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a 2-coordinate geometry to six Fe and two equivalent N atoms. There are two shorter (2.80 Å) and four longer (2.82 Å) Nb–Fe bond lengths. Both Nb–N bond lengths are 2.16 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with six equivalent FeNb6Fe6 cuboctahedra, edges with six equivalent NNb6 octahedra, and faces with fourteen FeNb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the second Fe site, Fe is bonded to six equivalent Nb and six Fe atoms to form distorted FeNb6Fe6 cuboctahedra that share corners with nine FeNb6Fe6 cuboctahedra, corners with three equivalent NNb6 octahedra, faces with thirteen FeNb6Fe6 cuboctahedra, and faces with three equivalent NNb6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Fe–Fe bond lengths are 2.41 Å. N is bonded to six equivalent Nb atoms to form NNb6 octahedra that share corners with six equivalent FeNb6Fe6 cuboctahedra, corners with six equivalent NNb6 octahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with six equivalent FeNb6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°.