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DOE OSTI2020

Materials Data on Cu4O3 by Materials Project

Cu4O3 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.01 Å) Cu–O bond length. 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 1.84 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Cu+1.50+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded to four Cu+1.50+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra.

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DOE OSTI2020

Materials Data on CuO by Materials Project

CuO crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.94 Å) and two longer (1.96 Å) Cu–O bond length. O2- is bonded to four equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra.

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Materials Data on CuO by Materials Project

CuO crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of two CuO clusters. Cu2+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.74 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Cu2+ atoms.

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Materials Data on CuO2 by Materials Project

CuO2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three CuO2 sheets oriented in the (0, 0, 1) direction. Cu is bonded to six equivalent O atoms to form edge-sharing CuO6 octahedra. All Cu–O bond lengths are 1.94 Å. O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cu atoms.

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Materials Data on Cu8O by Materials Project

Cu8O crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to eleven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–2.72 Å. In the second Cu site, Cu is bonded in a single-bond geometry to two equivalent Cu and one O atom. The Cu–O bond length is 1.93 Å. In the third Cu site, Cu is bonded in a single-bond geometry to four equivalent Cu and one O atom. The Cu–O bond length is 2.05 Å. In the fourth Cu site, Cu is bonded in a single-bond geometry to four equivalent Cu and one O atom. The Cu–O bond length is 2.06 Å. O is bonded in an octahedral geometry to six Cu atoms.

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DOE OSTI2020

Materials Data on Cu8O7 by Materials Project

Cu8O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.00 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.01 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.01 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the third O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of distorted edge and corner-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the fifth O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra.

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DOE OSTI2020

Materials Data on Cu2O by Materials Project

Cu2O is Cuprite structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. O2- is bonded to four equivalent Cu1+ atoms to form corner-sharing OCu4 tetrahedra.

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Materials Data on CuO2 by Materials Project

CuO2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cu is bonded to six equivalent O atoms to form edge-sharing CuO6 octahedra. All Cu–O bond lengths are 1.94 Å. O is bonded in a distorted T-shaped geometry to three equivalent Cu atoms.

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Materials Data on CuO by Materials Project

CuO crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.82 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Cu2+ atoms.

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Materials Data on CuO2 by Materials Project

CuO2 crystallizes in the orthorhombic Fmmm space group. The structure is one-dimensional and consists of four CuO2 ribbons oriented in the (1, 0, 0) direction. Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 1.80 Å. O is bonded in a water-like geometry to two equivalent Cu atoms.

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Materials Data on CuO2 by Materials Project

CuO2 crystallizes in the orthorhombic Fmmm space group. The structure is one-dimensional and consists of four CuO2 ribbons oriented in the (1, 0, 0) direction. Cu is bonded in a square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 1.81 Å. O is bonded in a water-like geometry to two equivalent Cu atoms.

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Materials Data on CuO by Materials Project

CuO crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Cu–O bond length. O2- is bonded to four equivalent Cu2+ atoms to form a mixture of corner and edge-sharing OCu4 tetrahedra.

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Materials Data on Cu8O by Materials Project

Cu8O crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a single-bond geometry to six Cu and one O atom. There are a spread of Cu–Cu bond distances ranging from 2.66–2.74 Å. The Cu–O bond length is 1.85 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with four equivalent CuCu12 cuboctahedra, corners with two equivalent OCu4 tetrahedra, edges with twelve CuCu12 cuboctahedra, edges with two equivalent OCu4 tetrahedra, and faces with eight CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.79 Å. In the third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve equivalent CuCu12 cuboctahedra, edges with twelve CuCu12 cuboctahedra, edges with three equivalent OCu4 tetrahedra, and faces with six CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.84 Å. In the fourth Cu site, Cu is bonded in a single-bond geometry to six Cu and one O atom. The Cu–O bond length is 1.90 Å. O is bonded to four Cu atoms to form OCu4 tetrahedra that share corners with four equivalent CuCu12 cuboctahedra and edges with ten CuCu12 cuboctahedra.

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Materials Data on CuO2 by Materials Project

CuO2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is one-dimensional and consists of one hydrogen peroxide molecule and one Cu ribbon oriented in the (1, 0, 0) direction. In the Cu ribbon, Cu is bonded in a distorted linear geometry to two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.42 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Cu8O7 by Materials Project

Cu8O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.95 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.30 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.01 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.99 Å. In the fifth Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.04 Å. In the sixth Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.95 Å. In the seventh Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.04 Å. In the eighth Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the third O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the fifth O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of distorted edge and corner-sharing OCu4 tetrahedra. In the sixth O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of distorted edge and corner-sharing OCu4 tetrahedra. In the seventh O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of distorted edge and corner-sharing OCu4 tetrahedra.

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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 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.

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