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DOE OSTI2020

Materials Data on Cu2O3 by Materials Project

Cu2O3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.91 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Cu3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2O3 by Materials Project

Cu2O3 is Hausmannite-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cu–O bond lengths are 1.99 Å. In the second Cu3+ site, Cu3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Cu–O bond distances ranging from 1.89–2.21 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to four Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4O3 by Materials Project

Cu4O3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (2.05 Å) and one longer (2.40 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.90 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Cu+1.50+ atoms to form a mixture of distorted edge and corner-sharing OCu5 square pyramids. In the second O2- site, O2- is bonded to five Cu+1.50+ atoms to form a mixture of distorted edge and corner-sharing OCu5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3O2 by Materials Project

Cu3O2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. O2- is bonded in a square co-planar geometry to four Cu+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuO2 by Materials Project

CuO2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two CuO2 sheets oriented in the (0, 1, 0) direction. Cu is bonded to six O atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Cu–O bond distances ranging from 1.86–2.22 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the second O site, O is bonded to four equivalent Cu atoms to form a mixture of distorted edge and corner-sharing OCu4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuO by Materials Project

CuO crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. O2- is bonded in a square co-planar geometry to four equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3O4 by Materials Project

Cu3O4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu+2.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.88 Å. O2- is bonded in a trigonal planar geometry to three equivalent Cu+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu8O7 by Materials Project

Cu8O7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and edges with twelve equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.10 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with nine equivalent CuO5 square pyramids, edges with four equivalent CuO6 octahedra, and edges with four equivalent CuO5 square pyramids. There are four shorter (2.10 Å) and one longer (2.16 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to six equivalent Cu+1.75+ atoms to form edge-sharing OCu6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3O4 by Materials Project

Cu3O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.02 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+2.67+ atoms to form a mixture of distorted edge and corner-sharing OCu4 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu64O by Materials Project

Cu64O crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are twenty-four inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.60 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-three CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.62 Å. In the third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-three CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.61 Å. In the fourth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.58 Å. In the fifth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.59 Å. In the sixth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.57 Å. In the seventh Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are four shorter (2.56 Å) and six longer (2.57 Å) Cu–Cu bond lengths. In the eighth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are two shorter (2.54 Å) and five longer (2.56 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-one CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.41–2.64 Å. In the tenth Cu site, Cu is bonded in a single-bond geometry to nine Cu and one O atom. There are a spread of Cu–Cu bond distances ranging from 2.38–2.61 Å. The Cu–O bond length is 1.86 Å. In the eleventh Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.59 Å. In the twelfth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.57 Å. In the thirteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are one shorter (2.55 Å) and two longer (2.57 Å) Cu–Cu bond lengths. In the fourteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are one shorter (2.55 Å) and three longer (2.56 Å) Cu–Cu bond lengths. In the fifteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.58 Å. In the sixteenth Cu site, Cu is bonded in a single-bond geometry to nine Cu and one O atom. There are one shorter (2.40 Å) and two longer (2.63 Å) Cu–Cu bond lengths. The Cu–O bond length is 1.87 Å. In the seventeenth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-two CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.60 Å. In the eighteenth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-three CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.56–2.61 Å. In the nineteenth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.56 Å) Cu–Cu bond lengths. In the twentieth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve CuCu12 cuboctahedra, edges with twenty-two CuCu12 cuboctahedra, an edgeedge with one OCu4 tetrahedra, and faces with fifteen CuCu12 cuboctahedra. There are one shorter (2.56 Å) and two longer (2.62 Å) Cu–Cu bond lengths. In the twenty-first Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-two CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.62 Å) Cu–Cu bond lengths. In the twenty-second Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.57 Å) Cu–Cu bond lengths. In the twenty-third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with ten CuCu12 cuboctahedra, a cornercorner with one OCu4 tetrahedra, edges with twenty-two CuCu12 cuboctahedra, and faces with seventeen CuCu12 cuboctahedra. The Cu–Cu bond length is 2.45 Å. In the twenty-fourth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of edge, face, and corner-sharing CuCu12 cuboctahedra. The Cu–Cu bond length is 2.55 Å. O is bonded to four Cu atoms to form OCu4 tetrahedra that share corners with twelve CuCu12 cuboctahedra and edges with twelve CuCu12 cuboctahedra.

36 MATERIALS SCIENCE↗