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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuSO4 by Materials Project

CuSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.43 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2SO4 by Materials Project

Cu2SO4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cu1+ is bonded in a distorted linear geometry to four equivalent O2- atoms. There are two shorter (1.89 Å) and two longer (2.68 Å) Cu–O bond lengths. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2SO5 by Materials Project

Cu2SO5 crystallizes in the monoclinic C2/m 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 distorted CuO5 trigonal bipyramids that share corners with two equivalent CuO6 octahedra, corners with three equivalent SO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Cu–O bond distances ranging from 1.92–2.24 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, edges with two equivalent CuO6 octahedra, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.65 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one S6+ atom. In the second O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2(SO4)3 by Materials Project

Cu2(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.05 Å) Cu–O bond lengths. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.03 Å) Cu–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2(SO4)3 by Materials Project

Cu2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu3+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.30 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ 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 1.43–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO5 trigonal bipyramids. There is two shorter (1.46 Å) and two longer (1.52 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2(SO4)3 by Materials Project

Cu2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.13 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.08 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2(SO4)3 by Materials Project

Cu2(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.30 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.07 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–49°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Cu3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Cu3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4SO10 by Materials Project

Cu4SO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Cu–O bond distances ranging from 1.88–2.47 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.79–2.43 Å. In the third Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Cu–O bond distances ranging from 1.80–2.45 Å. In the fourth Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.90–2.41 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with seven CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the second O site, O is bonded in a trigonal planar geometry to three Cu atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to three Cu and one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one S atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Cu and one S atom. In the eighth O site, O is bonded in a trigonal planar geometry to three Cu atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one S atom. In the tenth O site, O is bonded in a water-like geometry to two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3SO8 by Materials Project

Cu3SO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share a cornercorner with one SO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.47 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with three equivalent SO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.79–2.54 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with seven CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to three Cu atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Cu atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Cu and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Cu and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cu and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4SO10 by Materials Project

Cu4SO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.80–2.34 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Cu–O bond distances ranging from 1.80–2.35 Å. In the third Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, corners with two equivalent SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Cu–O bond distances ranging from 1.88–2.41 Å. In the fourth Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one SO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Cu–O bond distances ranging from 1.89–2.46 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with seven CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Cu atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the third O site, O is bonded in a water-like geometry to two Cu atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to three Cu and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Cu and one S atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one S atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one S atom. In the tenth O site, O is bonded in a trigonal planar geometry to three Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSO7 by Materials Project

CuSO7 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two CuSO7 sheets oriented in the (0, 1, 0) direction. Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.74–2.50 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one S 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 single-bond geometry to one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one S atom.

36 MATERIALS SCIENCE↗