cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704828
title: Materials Data on Dy3Ga15Ru4 by Materials Project

description: Dy3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to four Ru and twelve Ga atoms. There are two shorter (3.35 Å) and two longer (3.36 Å) Dy–Ru bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.98–3.26 Å. In the second Dy site, Dy is bonded to twelve Ga atoms to form distorted face-sharing DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.00–3.14 Å. In the third Dy site, Dy is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Dy–Ga bond distances ranging from 3.01–3.09 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Dy and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.51–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Dy and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.79 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Dy, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.90 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Dy, two equivalent Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.97 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Dy, two Ru, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.85–2.99 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Dy, two Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–3.00 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Dy, two equivalent Ru, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to one Dy, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.90 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Dy, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.52 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Dy, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.67 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Dy, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Dy, two Ru, and six Ga atoms.
DOI: 10.17188/1704830
title: Materials Data on Ca3Tm2(GeO4)3 by Materials Project

description: Ca3Tm2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.60 Å) Ca–O bond lengths. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Tm–O bond lengths are 2.21 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent TmO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Tm3+, and one Ge4+ atom.
DOI: 10.17188/1704833
title: Materials Data on Be13W by Materials Project

description: Be13W crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded in a 9-coordinate geometry to nine Be atoms. There are a spread of Be–Be bond distances ranging from 2.15–2.50 Å. In the second Be site, Be is bonded in a cuboctahedral geometry to twelve equivalent Be atoms. In the third Be site, Be is bonded to four equivalent W atoms to form corner-sharing BeW4 tetrahedra. All Be–W bond lengths are 2.95 Å. In the fourth Be site, Be is bonded in a 1-coordinate geometry to five Be and one W atom. There are one shorter (1.99 Å) and two longer (2.23 Å) Be–Be bond lengths. The Be–W bond length is 2.21 Å. W is bonded to eight Be atoms to form corner-sharing WBe8 hexagonal bipyramids.
DOI: 10.17188/1704834
title: Materials Data on NpGa5Fe by Materials Project

description: NpFeGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Np is bonded to twelve Ga atoms to form distorted NpGa12 cuboctahedra that share corners with four equivalent NpGa12 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 cuboctahedra. There are eight shorter (2.98 Å) and four longer (3.06 Å) Np–Ga bond lengths. Fe is bonded in a distorted body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.52 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Np, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.06 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Np, two equivalent Fe, and seven Ga atoms. There are two shorter (2.98 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Np, two equivalent Fe, and seven Ga atoms. There are one shorter (2.56 Å) and two longer (2.98 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Np, two equivalent Fe, and seven Ga atoms. Both Ga–Ga bond lengths are 2.98 Å. In the fifth Ga site, Ga is bonded to four equivalent Np and eight Ga atoms to form GaNp4Ga8 cuboctahedra that share corners with four equivalent GaNp4Ga8 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 cuboctahedra.
DOI: 10.17188/1704835
title: Materials Data on HgH12C2(I2N3)2 by Materials Project

description: HgCN3H6I4CN3H6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two guanidinium molecules and two HgCN3H6I4 ribbons oriented in the (0, 1, 0) direction. In each HgCN3H6I4 ribbon, Hg2+ is bonded in a 1-coordinate geometry to four I1- atoms. There are a spread of Hg–I bond distances ranging from 2.30–3.77 Å. C4+ is bonded in a 5-coordinate geometry to three N3- and two H1+ atoms. There are a spread of C–N bond distances ranging from 1.14–1.91 Å. There is one shorter (1.44 Å) and one longer (1.50 Å) C–H bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one C4+ and two H1+ atoms. There is one shorter (0.88 Å) and one longer (1.41 Å) N–H bond length. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one C4+ and two H1+ atoms. There are one shorter (0.88 Å) and one longer (1.05 Å) N–H bond lengths. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one C4+ and two H1+ atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ and one N3- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one I1- atom. The H–I bond length is 2.18 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one C4+ and one N3- atom. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one I1- atom. The H–I bond length is 2.06 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Hg2+ and one H1+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one Hg2+ and one H1+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1704836
title: Materials Data on Tm2Re3Si5 by Materials Project

description: Tm2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Tm–Si bond distances ranging from 2.83–3.22 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.45–2.54 Å. In the second Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.69 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Tm3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.61 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Tm3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.75 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Tm3+, four equivalent Re+4.67+, and one Si4- atom. The Si–Si bond length is 2.63 Å.
DOI: 10.17188/1704837
title: Materials Data on FeSiO3 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: 10.17188/1704838
title: Materials Data on Na3Fe3(PO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1704839
title: Materials Data on FeOF 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: 10.17188/1704840
title: Materials Data on CoSeO5 by Materials Project

description: CoSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Co–O bond distances ranging from 1.81–2.03 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There is two shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one Se6+ atom.
DOI: 10.17188/1704841
title: Materials Data on CaGdCoO4 by Materials Project

description: CaGdCoO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.70 Å. Gd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.63 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Co–O bond distances ranging from 1.89–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Gd3+, and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Gd3+, and one Co3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Gd3+, and one Co3+ atom to form distorted corner-sharing OCa2Gd2Co square pyramids.
DOI: 10.17188/1704843
title: Materials Data on Li3Fe3O8 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: 10.17188/1704844
title: Materials Data on Mg14GaC by Materials Project

description: Mg14GaC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.22 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.27 Å. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg, one Ga, and one C atom. Both Mg–Mg bond lengths are 2.88 Å. The Mg–Ga bond length is 3.04 Å. The Mg–C bond length is 2.21 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.48 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, one Ga, and one C atom. There are one shorter (3.28 Å) and one longer (3.32 Å) Mg–Mg bond lengths. The Mg–Ga bond length is 2.91 Å. The Mg–C bond length is 2.39 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to three Mg and one Ga atom. The Mg–Ga bond length is 2.93 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to ten Mg, one Ga, and one C atom. The Mg–Ga bond length is 3.14 Å. The Mg–C bond length is 2.93 Å. Ga is bonded in a 12-coordinate geometry to ten Mg atoms. C is bonded in a 6-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1704845
title: Materials Data on Li3Fe4P3H12O19 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: 10.17188/1704846
title: Materials Data on Er2Pa2O5 by Materials Project

description: Pa2Er2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pa is bonded in a distorted pentagonal planar geometry to four equivalent Er and five O atoms. All Pa–Er bond lengths are 3.95 Å. There are four shorter (2.18 Å) and one longer (2.23 Å) Pa–O bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded to eight equivalent Pa and four equivalent Er atoms to form distorted ErEr4Pa8 cuboctahedra that share corners with four equivalent ErEr4Pa8 cuboctahedra, corners with sixteen equivalent OEr2Pa2 tetrahedra, edges with eight equivalent OEr2Pa2 tetrahedra, and faces with eight equivalent ErEr4Pa8 cuboctahedra. All Er–Er bond lengths are 4.09 Å. In the second Er site, Er is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All Er–O bond lengths are 2.53 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Pa and two equivalent Er atoms to form OEr2Pa2 tetrahedra that share corners with four equivalent ErEr4Pa8 cuboctahedra, corners with ten equivalent OEr2Pa2 tetrahedra, edges with two equivalent ErEr4Pa8 cuboctahedra, and edges with five equivalent OEr2Pa2 tetrahedra. In the second O site, O is bonded in a linear geometry to two equivalent Pa atoms.
DOI: 10.17188/1704847
title: Materials Data on TbBeCu4 by Materials Project

description: BeTbCu4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Be is bonded in a 12-coordinate geometry to three equivalent Tb and nine Cu atoms. All Be–Tb bond lengths are 2.93 Å. There are six shorter (2.40 Å) and three longer (2.93 Å) Be–Cu bond lengths. Tb is bonded in a 6-coordinate geometry to three equivalent Be and fifteen Cu atoms. There are three shorter (2.93 Å) and twelve longer (3.19 Å) Tb–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Be, three equivalent Tb, and six equivalent Cu atoms to form distorted CuTb3Be3Cu6 cuboctahedra that share corners with twelve equivalent CuTb4Be2Cu6 cuboctahedra, edges with six equivalent CuTb3Be3Cu6 cuboctahedra, and faces with twenty CuTb3Be3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.45 Å. In the second Cu site, Cu is bonded to two equivalent Be, four equivalent Tb, and six Cu atoms to form distorted CuTb4Be2Cu6 cuboctahedra that share corners with twenty CuTb3Be3Cu6 cuboctahedra, edges with ten equivalent CuTb4Be2Cu6 cuboctahedra, and faces with sixteen CuTb3Be3Cu6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.60 Å) Cu–Cu bond lengths.
DOI: 10.17188/1704848
title: Materials Data on BaGd2Mn2O7 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: 10.17188/1704849
title: Materials Data on VC3 by Materials Project

description: C3V is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V4+ is bonded to twelve equivalent C+1.33- atoms to form a mixture of face and corner-sharing VC12 cuboctahedra. All V–C bond lengths are 2.22 Å. C+1.33- is bonded in a square co-planar geometry to four equivalent V4+ atoms.
DOI: 10.17188/1704851
title: Materials Data on Ce33Fe13(B9C17)2 by Materials Project

description: Ce33Fe13(B9C17)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to five C atoms to form distorted CeC5 trigonal bipyramids that share corners with seven equivalent CeC5 trigonal bipyramids, an edgeedge with one CeC6 octahedra, and edges with four equivalent CeC5 trigonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.55–2.74 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four C atoms. All Ce–C bond lengths are 2.51 Å. In the third Ce site, Ce is bonded to six C atoms to form edge-sharing CeC6 octahedra. There are two shorter (2.47 Å) and four longer (2.57 Å) Ce–C bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Fe, two equivalent B, and one C atom. The Fe–Fe bond length is 2.55 Å. Both Fe–B bond lengths are 2.20 Å. The Fe–C bond length is 1.94 Å. In the second Fe site, Fe is bonded to twelve equivalent Fe atoms to form FeFe12 cuboctahedra that share corners with twelve equivalent CCe4FeB octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to four equivalent Fe and one C atom. The B–C bond length is 1.54 Å. In the second B site, B is bonded in a linear geometry to two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded to four equivalent Ce, one Fe, and one B atom to form distorted CCe4FeB octahedra that share a cornercorner with one FeFe12 cuboctahedra, corners with nine CCe4FeB octahedra, and edges with four CCe5B octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second C site, C is bonded to five Ce and one B atom to form distorted CCe5B octahedra that share corners with twelve CCe4FeB octahedra and edges with four CCe5B octahedra. The corner-sharing octahedra tilt angles range from 0–72°. In the third C site, C is bonded to five Ce and one B atom to form distorted CCe5B octahedra that share corners with twelve CCe4FeB octahedra and edges with four CCe5B octahedra. The corner-sharing octahedra tilt angles range from 0–72°. There are one shorter (2.57 Å) and two longer (2.74 Å) C–Ce bond lengths. The C–B bond length is 1.49 Å. In the fourth C site, C is bonded to six equivalent Ce atoms to form CCe6 octahedra that share corners with twelve CCe5B octahedra and edges with six equivalent CCe4FeB octahedra. The corner-sharing octahedra tilt angles range from 12–72°. In the fifth C site, C is bonded to five Ce and one B atom to form distorted CCe5B octahedra that share corners with five CCe5B octahedra and edges with eight CCe4FeB octahedra. The corner-sharing octahedra tilt angles range from 0–12°.
DOI: 10.17188/1704852
title: Materials Data on VN(OF)2 by Materials Project

description: V2NO4F3NF crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two monofluoroamine molecules and two V2NO4F3 clusters. In each V2NO4F3 cluster, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to three O2- and two F1- atoms to form distorted edge-sharing VO3F2 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–2.33 Å. There is one shorter (1.81 Å) and one longer (2.14 Å) V–F bond length. In the second V5+ site, V5+ is bonded to two O2- and two F1- atoms to form edge-sharing VO2F2 tetrahedra. There is one shorter (1.61 Å) and one longer (1.73 Å) V–O bond length. There is one shorter (1.77 Å) and one longer (1.88 Å) V–F bond length. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one N1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the third F1- site, F1- is bonded in a distorted L-shaped geometry to two V5+ atoms.