cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1673024
title: Materials Data on Pr11O20 by Materials Project

description: Pr11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Pr+3.64+ sites. In the first Pr+3.64+ site, Pr+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.72 Å. In the second Pr+3.64+ site, Pr+3.64+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PrO7 hexagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.42–2.47 Å. In the third Pr+3.64+ site, Pr+3.64+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.56 Å. In the fourth Pr+3.64+ site, Pr+3.64+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PrO7 hexagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.39–2.49 Å. In the fifth Pr+3.64+ site, Pr+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.66 Å. In the sixth Pr+3.64+ site, Pr+3.64+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PrO7 hexagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.41–2.47 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pr+3.64+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.
DOI: 10.17188/1673025
title: Materials Data on MnFeH4NF6 by Materials Project

description: NH4MnFeF6 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional and consists of eight ammonium molecules and one MnFeF6 framework. In the MnFeF6 framework, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four FeF6 octahedra and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of Mn–F bond distances ranging from 2.11–2.23 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four FeF6 octahedra and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 18–38°. There are a spread of Mn–F bond distances ranging from 2.11–2.22 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four MnF6 octahedra and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of Fe–F bond distances ranging from 1.94–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four MnF6 octahedra and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 18–38°. There are a spread of Fe–F bond distances ranging from 1.94–2.03 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Mn2+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a water-like geometry to one Mn2+ and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a water-like geometry to one Mn2+ and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a water-like geometry to one Mn2+ and one Fe3+ atom.
DOI: 10.17188/1673026
title: Materials Data on LiLa2Ti2CrO9 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: 10.17188/1673027
title: Materials Data on CsK2AsF6 by Materials Project

description: CsK2AsF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent AsF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.78 Å. K1+ is bonded to twelve equivalent F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent AsF6 octahedra. All K–F bond lengths are 3.45 Å. As3+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 2.07 Å. F1- is bonded in a distorted linear geometry to one Cs1+, four equivalent K1+, and one As3+ atom.
DOI: 10.17188/1673029
title: Materials Data on Al2CdBr8 by Materials Project

description: CdAl2Br8 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one CdAl2Br8 sheet oriented in the (0, 1, 0) direction. Cd2+ is bonded to six Br1- atoms to form CdBr6 octahedra that share corners with two AlBr4 tetrahedra and edges with two AlBr4 tetrahedra. There are a spread of Cd–Br bond distances ranging from 2.80–2.89 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Br1- atoms to form AlBr4 tetrahedra that share a cornercorner with one CdBr6 octahedra and an edgeedge with one CdBr6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–Br bond distances ranging from 2.27–2.37 Å. In the second Al3+ site, Al3+ is bonded to four Br1- atoms to form AlBr4 tetrahedra that share a cornercorner with one CdBr6 octahedra and an edgeedge with one CdBr6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Al–Br bond distances ranging from 2.26–2.38 Å. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Cd2+ and one Al3+ atom. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Cd2+ and one Al3+ atom. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to one Cd2+ and one Al3+ atom.
DOI: 10.17188/1673030
title: Materials Data on SrU3(SeO9)2 by Materials Project

description: SrU3(SeO7)2(O2)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one SrU3(SeO7)2 framework. In the SrU3(SeO7)2 framework, Sr is bonded to six O atoms to form distorted SrO6 pentagonal pyramids that share corners with four equivalent UO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.61–2.76 Å. There are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent SrO6 pentagonal pyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.86–2.39 Å. In the second U site, U is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.84–2.64 Å. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.71–1.74 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three U atoms. In the second O site, O is bonded in a trigonal planar geometry to three U atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Sr and one U atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Sr and one U atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one U atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two U and one Se atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two U and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one U and one Se atom.
DOI: 10.17188/1673031
title: Materials Data on LiCoPO4 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: 10.17188/1673032
title: Materials Data on Sm2Ti12(CuO4)9 by Materials Project

description: Sm2Ti12(CuO4)9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.57–2.59 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and a faceface with one SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–40°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ti–O bond lengths are 1.98 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent SmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. There is three shorter (1.95 Å) and three longer (2.01 Å) Ti–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+, two Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+, two Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+, two Ti4+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+, two Ti4+, and one Cu2+ atom.
DOI: 10.17188/1673033
title: Materials Data on Tb3U(CoGe)8 by Materials Project

description: UTb3(CoGe)8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Co and eight equivalent Ge atoms. All U–Co bond lengths are 3.18 Å. All U–Ge bond lengths are 3.09 Å. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to eight Co and eight Ge atoms. There are four shorter (3.22 Å) and four longer (3.23 Å) Tb–Co bond lengths. There are four shorter (3.09 Å) and four longer (3.11 Å) Tb–Ge bond lengths. In the second Tb site, Tb is bonded in a 8-coordinate geometry to eight equivalent Co and eight equivalent Ge atoms. All Tb–Co bond lengths are 3.21 Å. All Tb–Ge bond lengths are 3.11 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent U, two equivalent Tb, and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing CoTb2U2Ge4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.36 Å) Co–Ge bond lengths. In the second Co site, Co is bonded to four Tb and four Ge atoms to form distorted CoTb4Ge4 tetrahedra that share corners with twelve CoTb2U2Ge4 tetrahedra, edges with six CoTb2U2Ge4 tetrahedra, and faces with four equivalent CoTb4Ge4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.35 Å) Co–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four equivalent Co, and one Ge atom.
DOI: 10.17188/1673034
title: Materials Data on Li2CdGa by Materials Project

description: Li2CdGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2CdGa ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Cd and one Ga atom. The Li–Cd bond length is 2.93 Å. The Li–Ga bond length is 2.70 Å. Cd is bonded in a linear geometry to two equivalent Li atoms. Ga is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1673035
title: Materials Data on BaTiO3 by Materials Project

description: BaTiO3 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of one BaO sheet oriented in the (0, 0, 1) direction and one TiO2 sheet oriented in the (0, 0, 1) direction. In the BaO sheet, Ba2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are three shorter (2.66 Å) and one longer (2.67 Å) Ba–O bond lengths. O2- is bonded in a square co-planar geometry to four equivalent Ba2+ atoms. In the TiO2 sheet, Ti4+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There is two shorter (1.76 Å) and two longer (2.02 Å) Ti–O bond length. O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1673036
title: Materials Data on CaMn6O5F7 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: 10.17188/1673037
title: Materials Data on LaMg6Bi by Materials Project

description: Mg6LaBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to six Mg, two equivalent La, and two equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.36 Å. There are one shorter (3.55 Å) and one longer (3.58 Å) Mg–La bond lengths. Both Mg–Bi bond lengths are 3.24 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms. All Mg–Mg bond lengths are 3.19 Å. Both Mg–La bond lengths are 3.34 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, two equivalent La, and one Bi atom. There are a spread of Mg–Mg bond distances ranging from 3.25–3.38 Å. Both Mg–La bond lengths are 3.38 Å. The Mg–Bi bond length is 3.12 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Bi atoms. Both Mg–Bi bond lengths are 3.38 Å. La is bonded in a 12-coordinate geometry to ten Mg and two equivalent Bi atoms. Both La–Bi bond lengths are 3.35 Å. Bi is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms.
DOI: 10.17188/1673038
title: Materials Data on Dy5Rh3 by Materials Project

description: Dy5Rh3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to six equivalent Rh atoms to form a mixture of distorted edge, face, and corner-sharing DyRh6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Dy–Rh bond lengths are 3.00 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are a spread of Dy–Rh bond distances ranging from 2.86–3.34 Å. Rh is bonded in a 9-coordinate geometry to nine Dy atoms.
DOI: 10.17188/1673039
title: Materials Data on MnAsH2O5 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: 10.17188/1673040
title: Materials Data on MnO 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: 10.17188/1673041
title: Materials Data on Sr2LiCd by Materials Project

description: LiSr2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiSr2Cd ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Sr atoms. Both Li–Sr bond lengths are 3.63 Å. Sr is bonded in a linear geometry to one Li and one Cd atom. The Sr–Cd bond length is 3.61 Å. Cd is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1673043
title: Materials Data on As2Se by Materials Project

description: As2Se crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. As1+ is bonded in a linear geometry to two equivalent Se2- atoms. Both As–Se bond lengths are 2.66 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent As1+ atoms.
DOI: 10.17188/1673045
title: Materials Data on Al2O3 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: 10.17188/1673046
title: Materials Data on Be3Si3(BiO6)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: 10.17188/1673047
title: Materials Data on ZnCdRh2 by Materials Project

description: Rh2CdZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rh2CdZn ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a linear geometry to one Cd and one Zn atom. The Rh–Cd bond length is 2.65 Å. The Rh–Zn bond length is 2.42 Å. Cd is bonded in a linear geometry to two equivalent Rh atoms. Zn is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1673048
title: Materials Data on Cu3H8S4(NO8)2 by Materials Project

description: Cu3(SO4)4(NH4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of eight ammonium molecules and one Cu3(SO4)4 framework. In the Cu3(SO4)4 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.29 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 1.94–2.01 Å. There are three inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.