cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676940
title: Materials Data on BaYCu3Se4 by Materials Project

description: BaYCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent Se2- atoms to form BaSe4 tetrahedra that share corners with four equivalent YSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ba–Se bond lengths are 3.01 Å. Y3+ is bonded to four equivalent Se2- atoms to form YSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Y–Se bond lengths are 2.61 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent YSe4 tetrahedra. All Cu–Se bond lengths are 2.75 Å. Se2- is bonded to one Ba2+, one Y3+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeBaYCu3 trigonal bipyramids.
DOI: 10.17188/1676941
title: Materials Data on BaSO4 by Materials Project

description: BaSO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.29 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one S6+ atom.
DOI: 10.17188/1676943
title: Materials Data on PrSe2NO13 by Materials Project

description: (PrSe2O13)2N2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four ammonia molecules and two PrSe2O13 sheets oriented in the (0, 0, 1) direction. In each PrSe2O13 sheet, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.87 Å. Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Pr atom. In the fifth O site, O is bonded in a single-bond geometry to one Pr atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Pr and one Se atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.23 Å.
DOI: 10.17188/1676944
title: Materials Data on EuMoO4 by Materials Project

description: EuMoO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.54 Å) and four longer (2.58 Å) Eu–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.82 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Eu2+ and one Mo6+ atom.
DOI: 10.17188/1676946
title: Materials Data on Li3V2P4(HO8)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: 10.17188/1676947
title: Materials Data on Ba2U(Cu2Se3)2 by Materials Project

description: Ba2U(Cu2Se3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.22–3.50 Å. U4+ is bonded to six Se2- atoms to form USe6 octahedra that share corners with four equivalent CuSe4 tetrahedra and edges with six CuSe4 tetrahedra. There are a spread of U–Se bond distances ranging from 2.83–2.88 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two equivalent USe6 octahedra, corners with two equivalent CuSe4 tetrahedra, an edgeedge with one USe6 octahedra, and edges with three CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cu–Se bond distances ranging from 2.43–2.61 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, edges with two equivalent USe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.58 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Ba2+, one U4+, and four Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one U4+, and two Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one U4+, and two Cu1+ atoms.
DOI: 10.17188/1676948
title: Materials Data on CuHgO3 by Materials Project

description: CuHgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent HgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.92 Å. Hg is bonded to twelve equivalent O atoms to form HgO12 cuboctahedra that share corners with twelve equivalent HgO12 cuboctahedra, faces with six equivalent HgO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Hg–O bond lengths are 2.71 Å. O is bonded in a linear geometry to two equivalent Cu and four equivalent Hg atoms.
DOI: 10.17188/1676949
title: Materials Data on Li3Mn2OF5 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: 10.17188/1676951
title: Materials Data on Li3(CoO2)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: 10.17188/1676953
title: Materials Data on Hf2MnZn by Materials Project

description: Hf2MnZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2MnZn ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Mn and one Zn atom. The Hf–Mn bond length is 2.13 Å. The Hf–Zn bond length is 3.01 Å. Mn is bonded in a linear geometry to two equivalent Hf atoms. Zn is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1676954
title: Materials Data on Nb3FeSe6 by Materials Project

description: Nb3FeSe6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent FeSe6 octahedra and edges with six equivalent NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Nb–Se bond lengths are 2.62 Å. In the second Nb3+ site, Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent FeSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.63 Å) and three longer (2.64 Å) Nb–Se bond lengths. Fe3+ is bonded to six equivalent Se2- atoms to form FeSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Fe–Se bond lengths are 2.52 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb3+ and one Fe3+ atom.
DOI: 10.17188/1676955
title: Materials Data on Be2CoCu by Materials Project

description: Be2CoCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2CoCu ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Co and one Cu atom. The Be–Co bond length is 2.15 Å. The Be–Cu bond length is 2.16 Å. Co is bonded in a linear geometry to two equivalent Be atoms. Cu is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1676956
title: Materials Data on LaCoAsO by Materials Project

description: LaOCoAs is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CoAs sheet oriented in the (0, 0, 1) direction and one LaO sheet oriented in the (0, 0, 1) direction. In the CoAs sheet, Co2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.32 Å. As3- is bonded in a 4-coordinate geometry to four equivalent Co2+ atoms. In the LaO sheet, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.39 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.
DOI: 10.17188/1676958
title: Materials Data on Mg3N by Materials Project

description: Mg3N is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to eight equivalent Mg and four equivalent N atoms. There are two shorter (2.73 Å) and six longer (2.89 Å) Mg–Mg bond lengths. There are two shorter (2.81 Å) and two longer (2.84 Å) Mg–N bond lengths. N is bonded to twelve equivalent Mg atoms to form a mixture of face and corner-sharing NMg12 cuboctahedra.
DOI: 10.17188/1676959
title: Materials Data on FeCoBO4 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: 10.17188/1676963
title: Materials Data on Ti2FeSe4 by Materials Project

description: Ti2FeSe4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six FeSe6 octahedra, edges with six TiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–Se bond distances ranging from 2.53–2.67 Å. In the second Ti3+ site, Ti3+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with six equivalent TiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.58 Å) and three longer (2.61 Å) Ti–Se bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six equivalent Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent TiSe6 octahedra and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Fe–Se bond lengths are 2.57 Å. In the second Fe2+ site, Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve TiSe6 octahedra, edges with four equivalent FeSe6 octahedra, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are four shorter (2.53 Å) and two longer (2.58 Å) Fe–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ti3+ and three equivalent Fe2+ atoms to form distorted SeTi3Fe3 pentagonal pyramids that share corners with three equivalent SeTi3Fe3 pentagonal pyramids and edges with nine equivalent SeTi3Fe2 square pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ti3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Fe2+ atom. In the fourth Se2- site, Se2- is bonded to three Ti3+ and two equivalent Fe2+ atoms to form distorted SeTi3Fe2 square pyramids that share corners with six equivalent SeTi3Fe2 square pyramids, edges with three equivalent SeTi3Fe3 pentagonal pyramids, and edges with two equivalent SeTi3Fe2 square pyramids.
DOI: 10.17188/1676965
title: Materials Data on Fe5O3F7 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: 10.17188/1676966
title: Materials Data on Li2Fe3CuO8 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: 10.17188/1676967
title: Materials Data on ZnGaNi2 by Materials Project

description: Ni2ZnGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ni2ZnGa ribbons oriented in the (0, 1, 0) direction. Ni is bonded in a linear geometry to one Zn and one Ga atom. The Ni–Zn bond length is 2.43 Å. The Ni–Ga bond length is 2.27 Å. Zn is bonded in a linear geometry to two equivalent Ni atoms. Ga is bonded in a linear geometry to two equivalent Ni atoms.
DOI: 10.17188/1676968
title: Materials Data on NpH6Cl2O13 by Materials Project

description: NpH6O13Cl2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NpH6O13Cl2 clusters. Np is bonded to seven O atoms to form distorted NpO7 pentagonal bipyramids that share corners with two ClO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.77–2.49 Å. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Np atom. In the second O site, O is bonded in a single-bond geometry to one Np atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Np and one Cl atom. The O–Cl bond length is 1.51 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Np and one Cl atom. The O–Cl bond length is 1.53 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the ninth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eleventh O site, O is bonded in a water-like geometry to one Np and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Np and two equivalent H atoms. In the thirteenth O site, O is bonded in a water-like geometry to one Np and two H atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one NpO7 pentagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one NpO7 pentagonal bipyramid.
DOI: 10.17188/1676969
title: Materials Data on Ce3(Al3Pt2)2 by Materials Project

description: Ce3(Pt2Al3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to five Pt and ten Al atoms. There are a spread of Ce–Pt bond distances ranging from 3.15–3.39 Å. There are a spread of Ce–Al bond distances ranging from 3.34–3.69 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six Pt and ten Al atoms. There are a spread of Ce–Pt bond distances ranging from 3.29–3.43 Å. There are a spread of Ce–Al bond distances ranging from 3.27–3.57 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to four Pt and eight Al atoms. There are two shorter (3.03 Å) and two longer (3.12 Å) Ce–Pt bond lengths. There are a spread of Ce–Al bond distances ranging from 3.11–3.22 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.63 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–2.73 Å. In the third Pt site, Pt is bonded in a 7-coordinate geometry to three Ce and six Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–2.64 Å. In the fourth Pt site, Pt is bonded in a 5-coordinate geometry to four Ce and five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.44–2.58 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to five Ce and four Pt atoms to form distorted AlCe5Pt4 tetrahedra that share corners with five equivalent AlCe4Pt4 tetrahedra, edges with three AlCe4Pt4 tetrahedra, and faces with seven AlCe5Pt4 tetrahedra. In the second Al site, Al is bonded to four Ce and four Pt atoms to form distorted AlCe4Pt4 tetrahedra that share corners with eight AlCe4Pt4 tetrahedra, edges with three AlCe5Pt4 tetrahedra, and faces with five AlCe5Pt4 tetrahedra. In the third Al site, Al is bonded to four Ce and four Pt atoms to form distorted AlCe4Pt4 tetrahedra that share corners with eight AlCe5Pt4 tetrahedra, edges with three AlCe4Pt4 tetrahedra, and faces with five AlCe4Pt4 tetrahedra. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to six Ce and two Pt atoms. In the fifth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to five Ce and three Pt atoms. In the sixth Al site, Al is bonded to four Ce and four Pt atoms to form distorted AlCe4Pt4 tetrahedra that share corners with five equivalent AlCe4Pt4 tetrahedra, edges with five AlCe5Pt4 tetrahedra, and faces with five AlCe5Pt4 tetrahedra.
DOI: 10.17188/1676970
title: Materials Data on V2Bi4O11 by Materials Project

description: Bi4V2O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. In the second V5+ site, V5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.69–1.88 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four O2- atoms. There are three shorter (2.27 Å) and one longer (2.33 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–3.06 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.87 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.83 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi3+ atom.
DOI: 10.17188/1676971
title: Materials Data on PbCS(BrN)2 by Materials Project

description: CN2PbSBrBr crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two cyanamide molecules; two hydrobromic acid molecules; and two PbSBr ribbons oriented in the (1, 0, 0) direction. In each PbSBr ribbon, Pb2+ is bonded in an L-shaped geometry to two equivalent S2- atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Pb–S bond lengths. S2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Br2+ atom. The S–Br bond length is 2.22 Å. Br2+ is bonded in a single-bond geometry to one S2- atom.