cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730124
title: Materials Data on U2Re2C3 by Materials Project

description: U2Re2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U3+ is bonded in a distorted pentagonal planar geometry to five C4- atoms. There are a spread of U–C bond distances ranging from 2.42–2.47 Å. Re3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing ReC4 trigonal pyramids. There are a spread of Re–C bond distances ranging from 2.09–2.18 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent U3+ and two equivalent Re3+ atoms to form CU4Re2 octahedra that share corners with twelve equivalent CU3Re3 octahedra, edges with two equivalent CU4Re2 octahedra, and faces with two equivalent CU3Re3 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. In the second C4- site, C4- is bonded to three equivalent U3+ and three equivalent Re3+ atoms to form CU3Re3 octahedra that share corners with six equivalent CU4Re2 octahedra, edges with six equivalent CU3Re3 octahedra, and a faceface with one CU4Re2 octahedra. The corner-sharing octahedra tilt angles range from 39–60°.
DOI: 10.17188/1730127
title: Materials Data on Na5(CN2)3 by Materials Project

description: Na5(CN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent N+2.83- atoms to form face-sharing NaN6 octahedra. All Na–N bond lengths are 2.39 Å. In the second Na1+ site, Na1+ is bonded to six equivalent N+2.83- atoms to form a mixture of edge, face, and corner-sharing NaN6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Na–N bond lengths are 2.63 Å. C4+ is bonded in a linear geometry to two equivalent N+2.83- atoms. Both C–N bond lengths are 1.24 Å. N+2.83- is bonded in a 6-coordinate geometry to five Na1+ and one C4+ atom.
DOI: 10.17188/1730128
title: Materials Data on MnCr2O4 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: 10.17188/1730129
title: Materials Data on TaVO4 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: 10.17188/1730131
title: Materials Data on Ce2MgS4 by Materials Project

description: MgCe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a trigonal pyramidal geometry to four S2- atoms. There are a spread of Mg–S bond distances ranging from 2.34–2.44 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.83–3.14 Å. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ce–S bond distances ranging from 2.68–3.04 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Ce3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Ce3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ce3+ atoms.
DOI: 10.17188/1730132
title: Materials Data on LaSi5 by Materials Project

description: LaSi5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to twelve Si atoms. There are a spread of La–Si bond distances ranging from 3.09–3.50 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to three equivalent La and three Si atoms. There are one shorter (2.35 Å) and two longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to four equivalent La and three Si atoms. There are one shorter (2.39 Å) and two longer (2.48 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 5-coordinate geometry to two equivalent La and three Si atoms. There are one shorter (2.34 Å) and two longer (2.38 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 4-coordinate geometry to two equivalent La and four Si atoms. The Si–Si bond length is 2.39 Å. In the fifth Si site, Si is bonded in a distorted see-saw-like geometry to one La and three Si atoms.
DOI: 10.17188/1730133
title: Materials Data on Ho2GaCo2 by Materials Project

description: Ho2Co2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to six equivalent Co and four equivalent Ga atoms. There are four shorter (2.89 Å) and two longer (2.90 Å) Ho–Co bond lengths. There are two shorter (3.17 Å) and two longer (3.21 Å) Ho–Ga bond lengths. Co is bonded in a 9-coordinate geometry to six equivalent Ho, one Co, and two equivalent Ga atoms. The Co–Co bond length is 2.32 Å. Both Co–Ga bond lengths are 2.54 Å. Ga is bonded to eight equivalent Ho and four equivalent Co atoms to form a mixture of edge and face-sharing GaHo8Co4 cuboctahedra.
DOI: 10.17188/1730135
title: Materials Data on MgSiPd2 by Materials Project

description: MgPd2Si crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgPd2Si ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Pd atoms. Both Mg–Pd bond lengths are 2.74 Å. Pd is bonded in a linear geometry to one Mg and one Si atom. The Pd–Si bond length is 2.17 Å. Si is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1730136
title: Materials Data on Tb3Pr by Materials Project

description: Tb3Pr is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Tb atoms to form TbTb12 cuboctahedra that share corners with six equivalent TbTb12 cuboctahedra, corners with twelve equivalent PrTb6Pr6 cuboctahedra, edges with eighteen TbTb12 cuboctahedra, faces with two equivalent PrTb6Pr6 cuboctahedra, and faces with eighteen TbTb12 cuboctahedra. There are six shorter (3.55 Å) and six longer (3.65 Å) Tb–Tb bond lengths. In the second Tb site, Tb is bonded to nine Tb and three equivalent Pr atoms to form TbTb9Pr3 cuboctahedra that share corners with eighteen equivalent TbTb9Pr3 cuboctahedra, edges with six equivalent PrTb6Pr6 cuboctahedra, edges with twelve TbTb12 cuboctahedra, faces with six equivalent PrTb6Pr6 cuboctahedra, and faces with fourteen TbTb12 cuboctahedra. All Tb–Tb bond lengths are 3.65 Å. All Tb–Pr bond lengths are 3.65 Å. Pr is bonded to six equivalent Tb and six equivalent Pr atoms to form PrTb6Pr6 cuboctahedra that share corners with six equivalent PrTb6Pr6 cuboctahedra, corners with twelve equivalent TbTb12 cuboctahedra, edges with six equivalent PrTb6Pr6 cuboctahedra, edges with twelve equivalent TbTb9Pr3 cuboctahedra, faces with six equivalent PrTb6Pr6 cuboctahedra, and faces with fourteen TbTb12 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å.
DOI: 10.17188/1730137
title: Materials Data on ZnS2(NO2)4 by Materials Project

description: Zn(SO4)2(N2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two nitrogen molecules and one Zn(SO4)2 ribbon oriented in the (1, 0, 0) direction. In the Zn(SO4)2 ribbon, Zn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.08 Å) Zn–O bond lengths. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1730139
title: Materials Data on Ti2FeB2RuRh4 by Materials Project

description: Ti2RuFeRh4B2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ru, eight Rh, and three B atoms. Both Ti–Ru bond lengths are 2.87 Å. There are a spread of Ti–Rh bond distances ranging from 2.74–2.96 Å. There are a spread of Ti–B bond distances ranging from 2.54–2.84 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to two equivalent Ru, eight Rh, and three B atoms. Both Ti–Ru bond lengths are 2.71 Å. There are a spread of Ti–Rh bond distances ranging from 2.76–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.51–2.83 Å. Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.55 Å. Both Ru–B bond lengths are 2.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Fe–Rh bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight Rh atoms. All Fe–Rh bond lengths are 2.57 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.17 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.16 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.18 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.22 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.23 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti and six Rh atoms. In the second B site, B is bonded in a 9-coordinate geometry to three Ti, two equivalent Ru, and four Rh atoms.
DOI: 10.17188/1730140
title: Materials Data on Hg3HN2O7 by Materials Project

description: Hg3N2HO7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Hg3N2HO7 ribbons oriented in the (0, 1, 0) direction. there are three inequivalent Hg+1.67+ sites. In the first Hg+1.67+ site, Hg+1.67+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.18 Å. In the second Hg+1.67+ site, Hg+1.67+ is bonded in a 1-coordinate geometry to one Hg+1.67+ and five O2- atoms. The Hg–Hg bond length is 2.60 Å. There are a spread of Hg–O bond distances ranging from 2.33–2.95 Å. In the third Hg+1.67+ site, Hg+1.67+ is bonded in a distorted single-bond geometry to one Hg+1.67+ and one O2- atom. The Hg–O bond length is 2.22 Å. There are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the second N4+ site, N4+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Hg+1.67+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg+1.67+ and one N4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg+1.67+ and one N4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.67+ and one N4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Hg+1.67+ and one N4+ atom.
DOI: 10.17188/1730141
title: Materials Data on AlNiH16N(OF)6 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: 10.17188/1730142
title: Materials Data on LiNi2OF3 by Materials Project

description: LiNi2OF3 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 1.83 Å. There is two shorter (1.95 Å) and one longer (1.96 Å) Li–F bond length. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to two equivalent O2- and four F1- atoms to form NiO2F4 octahedra that share corners with four equivalent NiOF5 octahedra and edges with four NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. Both Ni–O bond lengths are 1.93 Å. There are two shorter (2.18 Å) and two longer (2.19 Å) Ni–F bond lengths. In the second Ni2+ site, Ni2+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. The Ni–O bond length is 1.95 Å. There are a spread of Ni–F bond distances ranging from 2.06–2.17 Å. O2- is bonded to one Li1+ and three Ni2+ atoms to form corner-sharing OLiNi3 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni2+ atoms.
DOI: 10.17188/1730144
title: Materials Data on Li3VCr2O6 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: 10.17188/1730145
title: Materials Data on La5In11Ni6 by Materials Project

description: La5Ni6In11 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to three Ni and ten In atoms. There are one shorter (2.88 Å) and two longer (3.27 Å) La–Ni bond lengths. There are a spread of La–In bond distances ranging from 3.28–3.57 Å. In the second La site, La is bonded in a 10-coordinate geometry to eight equivalent Ni and ten In atoms. All La–Ni bond lengths are 3.28 Å. There are a spread of La–In bond distances ranging from 3.32–3.67 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three La, one Ni, and five In atoms. The Ni–Ni bond length is 2.46 Å. There are a spread of Ni–In bond distances ranging from 2.64–2.86 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to four equivalent La, one Ni, and five In atoms. The Ni–Ni bond length is 2.71 Å. There are a spread of Ni–In bond distances ranging from 2.62–2.75 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five La, two equivalent Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.03–3.29 Å. In the second In site, In is bonded in a distorted water-like geometry to four La, two equivalent Ni, and six In atoms. Both In–In bond lengths are 3.09 Å. In the third In site, In is bonded in a 12-coordinate geometry to four equivalent La, two equivalent Ni, and six In atoms. Both In–In bond lengths are 3.28 Å. In the fourth In site, In is bonded to five La, five Ni, and two equivalent In atoms to form a mixture of distorted corner and face-sharing InLa5In2Ni5 cuboctahedra. In the fifth In site, In is bonded in a 12-coordinate geometry to four equivalent La, four equivalent Ni, and four equivalent In atoms.
DOI: 10.17188/1730146
title: Materials Data on DyH3 by Materials Project

description: DyH3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Dy3+ is bonded to eight H1- atoms to form a mixture of corner and edge-sharing DyH8 hexagonal bipyramids. There are two shorter (2.14 Å) and six longer (2.22 Å) Dy–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Dy3+ atoms. In the second H1- site, H1- is bonded in a linear geometry to two equivalent Dy3+ atoms.
DOI: 10.17188/1730147
title: Materials Data on SrO10 by Materials Project

description: SrO10 crystallizes in the tetragonal P4/mcc space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and one SrO8 ribbon oriented in the (0, 0, 1) direction. In the SrO8 ribbon, Sr is bonded in a 8-coordinate geometry to eight equivalent O atoms. All Sr–O bond lengths are 2.66 Å. O is bonded in a bent 120 degrees geometry to one Sr and one O atom. The O–O bond length is 1.28 Å.
DOI: 10.17188/1730148
title: Materials Data on Sr2DyMoO6 by Materials Project

description: Sr2DyMoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.91 Å. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Dy–O bond distances ranging from 2.23–2.28 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There is two shorter (1.96 Å) and four longer (2.03 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Dy3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Dy3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Dy3+, and one Mo5+ atom.
DOI: 10.17188/1730149
title: Materials Data on La2Mn3FeSi4 by Materials Project

description: La2Mn3FeSi4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight Si4- atoms. There are four shorter (3.15 Å) and four longer (3.16 Å) La–Si bond lengths. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.39 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to four equivalent Si4- atoms to form MnSi4 tetrahedra that share corners with four equivalent MnSi4 tetrahedra and edges with four equivalent FeSi4 tetrahedra. All Mn–Si bond lengths are 2.36 Å. Fe3+ is bonded to four equivalent Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent FeSi4 tetrahedra and edges with four equivalent MnSi4 tetrahedra. All Fe–Si bond lengths are 2.36 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, two equivalent Mn+2.33+, two equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.74 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Mn+2.33+, and one Si4- atom.
DOI: 10.17188/1730150
title: Materials Data on LiVNiO4 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: 10.17188/1730151
title: Materials Data on Fe2As2H2PbO10 by Materials Project

description: Fe2PbAs2H2O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.61 Å) and four longer (2.62 Å) Pb–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of As–O bond distances ranging from 1.69–1.78 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 3-coordinate geometry to two equivalent Fe3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Pb2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one As5+ atom.
DOI: 10.17188/1730152
title: Materials Data on Nb6Fe7 by Materials Project

description: Fe7Nb6 is Frank-Kasper $\mu$ Phase structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 9-coordinate geometry to nine Nb and six equivalent Fe atoms. There are a spread of Nb–Nb bond distances ranging from 2.82–3.12 Å. All Nb–Fe bond lengths are 2.80 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and twelve Fe atoms. There are one shorter (2.72 Å) and three longer (2.90 Å) Nb–Nb bond lengths. There are a spread of Nb–Fe bond distances ranging from 2.70–2.93 Å. In the third Nb site, Nb is bonded in a 8-coordinate geometry to eight Nb and six equivalent Fe atoms. The Nb–Nb bond length is 2.65 Å. All Nb–Fe bond lengths are 2.68 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 twelve equivalent FeNb7Fe5 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with eighteen equivalent FeNb7Fe5 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the second Fe site, Fe is bonded to seven Nb and five Fe atoms to form FeNb7Fe5 cuboctahedra that share corners with fifteen FeNb6Fe6 cuboctahedra, edges with five equivalent FeNb7Fe5 cuboctahedra, and faces with thirteen FeNb6Fe6 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.47 Å) Fe–Fe bond lengths.
DOI: 10.17188/1730153
title: Materials Data on Mn6OF11 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