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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.

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↗