cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268055
title: Materials Data on AgAsC4S8(N2F3)2 by Materials Project

description: AgC4AsS8(N2F3)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Ag1+ is bonded in a tetrahedral geometry to four equivalent N atoms. All Ag–N bond lengths are 2.28 Å. C4+ is bonded in a distorted linear geometry to one N and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.68 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. All As–F bond lengths are 1.78 Å. N is bonded in a bent 150 degrees geometry to one Ag1+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one C4+, one S2-, and two equivalent F1- atoms. The S–S bond length is 2.12 Å. There are one shorter (3.21 Å) and one longer (3.27 Å) S–F bond lengths. In the second S2- site, S2- is bonded in a distorted water-like geometry to two S2- atoms. The S–S bond length is 2.00 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and four equivalent S2- atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1268056
title: Materials Data on CSCl2 by Materials Project

description: CSCl2 is Hg_xSn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 2,2,4,4-tetrachloro-1,3-dithietane molecules. C4+ is bonded to two equivalent S2- and two Cl1- atoms to form distorted edge-sharing CS2Cl2 tetrahedra. Both C–S bond lengths are 1.82 Å. Both C–Cl bond lengths are 1.79 Å. S2- is bonded in an L-shaped geometry to two equivalent C4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1268057
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the fourth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the eleventh S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.
DOI: 10.17188/1268058
title: Materials Data on Np2O5 by Materials Project

description: Np2O5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Np5+ sites. In the first Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with four equivalent NpO6 octahedra, edges with two equivalent NpO6 octahedra, and edges with two equivalent NpO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Np–O bond distances ranging from 1.92–2.59 Å. In the second Np5+ site, Np5+ is bonded to six O2- atoms to form NpO6 octahedra that share corners with two equivalent NpO6 octahedra, corners with four NpO7 pentagonal bipyramids, and edges with two NpO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Np–O bond distances ranging from 2.02–2.28 Å. In the third Np5+ site, Np5+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with four equivalent NpO6 octahedra, edges with two equivalent NpO6 octahedra, and edges with two equivalent NpO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–37°. There are a spread of Np–O bond distances ranging from 1.91–2.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Np5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Np5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Np5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Np5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Np5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Np5+ atoms.
DOI: 10.17188/1268059
title: Materials Data on NaSbCO2F3 by Materials Project

description: NaCSbO2F3 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two NaCSbO2F3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. The Na–O bond length is 2.53 Å. There are a spread of Na–F bond distances ranging from 2.26–2.40 Å. In the second Na1+ site, Na1+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. The Na–O bond length is 2.52 Å. There are a spread of Na–F bond distances ranging from 2.25–2.38 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.06 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one Sb3+ atom.
DOI: 10.17188/1268060
title: Materials Data on Bi(BO2)3 by Materials Project

description: BiB3O6 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.58 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+ and one Bi3+ atom.
DOI: 10.17188/1268061
title: Materials Data on Mg3B(HO2)3 by Materials Project

description: Mg3B(HO2)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mg2+ and one H1+ atom.
DOI: 10.17188/1268062
title: Materials Data on Y3GaO6 by Materials Project

description: Y3GaO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.60 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, edges with two equivalent YO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one YO7 pentagonal bipyramid and an edgeedge with one YO7 pentagonal bipyramid. There is one shorter (1.86 Å) and three longer (1.89 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with six OY4 tetrahedra, corners with six equivalent OY3Ga trigonal pyramids, edges with three equivalent OY4 tetrahedra, and an edgeedge with one OY3Ga trigonal pyramid. In the second O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form distorted OY3Ga tetrahedra that share corners with eight equivalent OY4 tetrahedra, corners with four equivalent OY3Ga trigonal pyramids, and edges with two equivalent OY3Ga trigonal pyramids. In the third O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form distorted OY3Ga trigonal pyramids that share corners with eight OY4 tetrahedra, corners with two equivalent OY3Ga trigonal pyramids, edges with two OY4 tetrahedra, and an edgeedge with one OY3Ga trigonal pyramid. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Y3+ and one Ga3+ atom.
DOI: 10.17188/1268063
title: Materials Data on CuP4S3I by Materials Project

description: CuIP4S3 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four copper iodide copper molecules and eight tetraphosphorus trisulfide molecules.
DOI: 10.17188/1268064
title: Materials Data on BaCo2(AsO4)2 (SG: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: 10.17188/1268066
title: Materials Data on K3MnO3 (SG:14) 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: 10.17188/1268067
title: Materials Data on RbSbS(O2F)2 by Materials Project

description: RbSbS(O2F)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to six O2- and five F1- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.53 Å. There are a spread of Rb–F bond distances ranging from 2.92–3.35 Å. Sb3+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Sb–O bond distances ranging from 2.20–2.70 Å. There is one shorter (1.97 Å) and one longer (1.99 Å) Sb–F bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Sb3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sb3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Sb3+, and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Sb3+ atom.
DOI: 10.17188/1268068
title: Materials Data on Li4Al3Ge3BrO12 by Materials Project

description: Li4Al3Ge3O12Br crystallizes in the cubic P-43n space group. The structure is three-dimensional. Li1+ is bonded to three equivalent O2- and one Br1- atom to form LiBrO3 tetrahedra that share corners with three equivalent LiBrO3 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with three equivalent GeO4 tetrahedra. All Li–O bond lengths are 2.03 Å. The Li–Br bond length is 2.74 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiBrO3 tetrahedra and corners with four equivalent GeO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent LiBrO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Ge4+ atom. Br1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms.
DOI: 10.17188/1268069
title: Materials Data on HgAs4(S2I)2 by Materials Project

description: HgAs4(S2I)2 is Indium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HgAs4(S2I)2 clusters. Hg2+ is bonded in a 5-coordinate geometry to two S2- and three I1- atoms. There are one shorter (3.15 Å) and one longer (3.41 Å) Hg–S bond lengths. There are two shorter (2.66 Å) and one longer (3.81 Å) Hg–I bond lengths. There are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. Both As–S bond lengths are 2.26 Å. In the second As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.27 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.27 Å) As–S bond lengths. In the fourth As2+ site, As2+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Hg2+ and two As2+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and two As2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1268070
title: Materials Data on CaB2(H6O5)2 by Materials Project

description: Ca(B(OH)4)2(H2O)2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of four water molecules and one Ca(B(OH)4)2 ribbon oriented in the (0, 0, 1) direction. In the Ca(B(OH)4)2 ribbon, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) B–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a 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 0.99 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one B3+, and one H1+ atom.
DOI: 10.17188/1268071
title: Materials Data on CsAu2F7 by Materials Project

description: CsAu2F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.13–3.41 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–2.04 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Au3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Au3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Au3+ atoms.
DOI: 10.17188/1268072
title: Materials Data on C3ICl(OF3)2 by Materials Project

description: C3ICl(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two C3ICl(OF3)2 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to one I1- and three F1- atoms. The C–I bond length is 2.27 Å. There is one shorter (1.33 Å) and two longer (1.34 Å) C–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one I1- atom. The O–I bond length is 2.26 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and one I1- atom. The O–I bond length is 2.99 Å. I1- is bonded in a 4-coordinate geometry to one C4+, two O2-, and one Cl1- atom. The I–Cl bond length is 2.43 Å. Cl1- is bonded in a 1-coordinate geometry to one I1- and two F1- atoms. There are one shorter (2.98 Å) and one longer (3.39 Å) Cl–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ and one Cl1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C4+ and one Cl1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.