cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714071
title: Materials Data on HfUC2 by Materials Project

description: UHfC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded to six equivalent C4- atoms to form UC6 octahedra that share corners with six equivalent HfC6 octahedra, edges with six equivalent UC6 octahedra, and edges with six equivalent HfC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All U–C bond lengths are 2.42 Å. Hf4+ is bonded to six equivalent C4- atoms to form HfC6 octahedra that share corners with six equivalent UC6 octahedra, edges with six equivalent UC6 octahedra, and edges with six equivalent HfC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Hf–C bond lengths are 2.38 Å. C4- is bonded to three equivalent U4+ and three equivalent Hf4+ atoms to form a mixture of edge and corner-sharing CHf3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1714072
title: Materials Data on PmPrMg2 by Materials Project

description: Mg2PmPr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Pr atoms. All Mg–Pm bond lengths are 3.36 Å. All Mg–Pr bond lengths are 3.36 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Pr is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1714073
title: Materials Data on CoSI by Materials Project

description: CoSI crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CoSI sheet oriented in the (0, 0, 1) direction. Co3+ is bonded to three equivalent S2- and three equivalent I1- atoms to form edge-sharing CoS3I3 octahedra. There are a spread of Co–S bond distances ranging from 2.29–2.31 Å. There are a spread of Co–I bond distances ranging from 2.60–2.62 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co3+ atoms. I1- is bonded in a 3-coordinate geometry to three equivalent Co3+ atoms.
DOI: 10.17188/1714074
title: Materials Data on YNp3 by Materials Project

description: Np3Y is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to eight Np and four equivalent Y atoms to form NpY4Np8 cuboctahedra that share corners with twelve equivalent NpY4Np8 cuboctahedra, edges with eight equivalent YNp12 cuboctahedra, edges with sixteen NpY4Np8 cuboctahedra, faces with four equivalent YNp12 cuboctahedra, and faces with fourteen NpY4Np8 cuboctahedra. All Np–Np bond lengths are 3.25 Å. All Np–Y bond lengths are 3.25 Å. In the second Np site, Np is bonded to eight equivalent Np and four equivalent Y atoms to form NpY4Np8 cuboctahedra that share corners with four equivalent NpY4Np8 cuboctahedra, corners with eight equivalent YNp12 cuboctahedra, edges with twenty-four NpY4Np8 cuboctahedra, faces with six equivalent YNp12 cuboctahedra, and faces with twelve NpY4Np8 cuboctahedra. All Np–Y bond lengths are 3.25 Å. Y is bonded to twelve Np atoms to form YNp12 cuboctahedra that share corners with four equivalent YNp12 cuboctahedra, corners with eight equivalent NpY4Np8 cuboctahedra, edges with eight equivalent YNp12 cuboctahedra, edges with sixteen equivalent NpY4Np8 cuboctahedra, faces with four equivalent YNp12 cuboctahedra, and faces with fourteen NpY4Np8 cuboctahedra.
DOI: 10.17188/1714075
title: Materials Data on CsKRb2 by Materials Project

description: CsRb2K is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. All Cs–Rb bond lengths are 4.93 Å. Rb is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent K atoms. All Rb–K bond lengths are 4.93 Å. K is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1714076
title: Materials Data on ZnCu2PO8 by Materials Project

description: Cu2ZnPO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.90 Å. In the second Cu site, Cu is bonded to five O atoms to form CuO5 square pyramids that share a cornercorner with one ZnO4 tetrahedra and a cornercorner with one PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.05 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with three equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with three equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Cu and one Zn atom. In the sixth O site, O is bonded in a water-like geometry to two Cu atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom.
DOI: 10.17188/1714077
title: Materials Data on Li2Fe(BO3)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: 10.17188/1714079
title: Materials Data on ScPd2Pb by Materials Project

description: ScPd2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScPd2Pb ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Pd atoms. Both Sc–Pd bond lengths are 2.28 Å. Pd is bonded in a linear geometry to one Sc and one Pb atom. The Pd–Pb bond length is 2.72 Å. Pb is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1714082
title: Materials Data on Zr6Al2FeH10 by Materials Project

description: Zr6FeAl2H10 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Al and seven H atoms. Both Zr–Al bond lengths are 3.08 Å. There are a spread of Zr–H bond distances ranging from 2.09–2.21 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Al and five H atoms. There are two shorter (3.06 Å) and two longer (3.14 Å) Zr–Al bond lengths. There are a spread of Zr–H bond distances ranging from 2.05–2.16 Å. Fe is bonded to five H atoms to form corner-sharing FeH5 trigonal bipyramids. There is three shorter (1.66 Å) and two longer (1.79 Å) Fe–H bond length. Al is bonded in a 10-coordinate geometry to nine Zr and one Al atom. The Al–Al bond length is 2.83 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Zr and two equivalent Fe atoms to form HZr3Fe2 trigonal bipyramids that share corners with six equivalent HZr4 tetrahedra, corners with two equivalent HZr3Fe2 trigonal bipyramids, and edges with nine HZr4 tetrahedra. In the second H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr4 tetrahedra, edges with four HZr4 tetrahedra, and an edgeedge with one HZr3Fe2 trigonal bipyramid. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr4 tetrahedra, corners with two equivalent HZr3Fe2 trigonal bipyramids, and edges with three HZr4 tetrahedra. In the fourth H site, H is bonded to three Zr and one Fe atom to form distorted HZr3Fe tetrahedra that share corners with ten HZr4 tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Fe2 trigonal bipyramids.
DOI: 10.17188/1714083
title: Materials Data on Hf9GeMo4 by Materials Project

description: Hf9Mo4Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to four Mo and one Ge atom. There are a spread of Hf–Mo bond distances ranging from 2.87–3.14 Å. The Hf–Ge bond length is 2.72 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one Ge atom. Both Hf–Mo bond lengths are 2.92 Å. The Hf–Ge bond length is 3.10 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. There are two shorter (2.73 Å) and two longer (2.86 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. Ge is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1714084
title: Materials Data on Cs2KErCl6 by Materials Project

description: Cs2KErCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent ErCl6 octahedra. All Cs–Cl bond lengths are 4.00 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent ErCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.03 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Cl bond lengths are 2.62 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Er3+ atom.
DOI: 10.17188/1714085
title: Materials Data on LiEuO3 by Materials Project

description: LiEuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 1.88 Å. Eu is bonded to twelve equivalent O atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Eu–O bond lengths are 2.66 Å. O is bonded in a distorted linear geometry to two equivalent Li and four equivalent Eu atoms.
DOI: 10.17188/1714086
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Low Tridymite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.71 Å) and three longer (2.72 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.71 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1714087
title: Materials Data on Cu3B6H2O13 by Materials Project

description: Cu3B6H2O13 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with eight BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.15 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.01 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with four BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with four BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with four BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms.
DOI: 10.17188/1714088
title: Materials Data on Fe(PO3)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: 10.17188/1714089
title: Materials Data on Hg4N3O10 by Materials Project

description: Hg3OHgNO3(NO3)2 crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of sixteen nitric acid molecules, eight nitrooxymercury molecules, and eight Hg3O clusters. In each Hg3O cluster, there are three inequivalent Hg+1.75+ sites. In the first Hg+1.75+ site, Hg+1.75+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.14 Å. In the second Hg+1.75+ site, Hg+1.75+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.11 Å. In the third Hg+1.75+ site, Hg+1.75+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.13 Å. O2- is bonded in a trigonal planar geometry to three Hg+1.75+ atoms.
DOI: 10.17188/1714090
title: Materials Data on KB5O12 by Materials Project

description: KB5O12 crystallizes in the orthorhombic Aea2 space group. The structure is two-dimensional and consists of two KB5O12 sheets oriented in the (0, 1, 0) direction. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.83–2.92 Å. There are three inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.46 Å) and two longer (1.51 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.49 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K and one B atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the third O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.30 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one K and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms.
DOI: 10.17188/1714091
title: Materials Data on Ba2LuMoO6 by Materials Project

description: Ba2LuMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent MoO6 octahedra. All Ba–O bond lengths are 2.98 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.19 Å. Mo5+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Mo5+ atom.
DOI: 10.17188/1714092
title: Materials Data on V2CoS4 by Materials Project

description: V2CoS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent CoS6 octahedra, edges with six equivalent VS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–S bond distances ranging from 2.29–2.49 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve equivalent VS6 octahedra, edges with two equivalent CoS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.29 Å) and four longer (2.32 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent V3+ and one Co2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent V3+ and two equivalent Co2+ atoms.
DOI: 10.17188/1714093
title: Materials Data on Mn3Fe2Sn(PO4)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: 10.17188/1714094
title: Materials Data on Li5Fe8(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: 10.17188/1714095
title: Materials Data on AgS2(O3F)2 by Materials Project

description: AgS2(O3F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six SO3F tetrahedra. There are four shorter (2.22 Å) and two longer (2.74 Å) Ag–O bond lengths. In the second Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six SO3F tetrahedra. There are a spread of Ag–O bond distances ranging from 2.20–2.64 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share corners with three AgO6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There is one shorter (1.44 Å) and two longer (1.47 Å) S–O bond length. The S–F bond length is 1.59 Å. In the second S6+ site, S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share corners with three AgO6 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of S–O bond distances ranging from 1.44–1.48 Å. The S–F bond length is 1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag2+ and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S6+ atom.