DOI: 10.17188/1321522
title: Materials Data on Ca(CuO2)2 by Materials Project

description: Ca(CuO2)2 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with seven CuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–75°. There are three shorter (2.19 Å) and one longer (2.26 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.35 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Ca–O bond distances ranging from 2.19–2.30 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with two CuO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five CuO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.34 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CuO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent CuO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.32 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent CuO4 tetrahedra, edges with two CaO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.35 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one CuO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.21–2.38 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent CuO4 tetrahedra, edges with two CaO6 octahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.32 Å. There are twelve inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CaO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.46 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.35 Å. In the third Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six CaO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Cu–O bond distances ranging from 1.85–1.94 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with two CuO4 tetrahedra, edges with three CaO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.38 Å. In the fifth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Cu–O bond distances ranging from 1.83–2.06 Å. In the sixth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–69°. There are a spread of Cu–O bond distances ranging from 1.80–2.10 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.28 Å. In the eighth Cu3+ site, Cu3+ is bonded in a trigonal planar geometry to three O2- atoms. All Cu–O bond lengths are 1.86 Å. In the ninth 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 1.83–1.92 Å. In the tenth Cu3+ site, Cu3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.78 Å) and two longer (1.85 Å) Cu–O bond length. In the eleventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the twelfth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Cu–O bond distances ranging from 1.89–2.17 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Cu3+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with two OCa2Cu2 tetrahedra, corners with seven OCaCu3 trigonal pyramids, an edgeedge with one OCa2Cu2 tetrahedra, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Cu3+ atoms to form distorted OCa2Cu2 trigonal pyramids that share corners with two equivalent OCa2Cu2 tetrahedra, corners with seven OCaCu3 trigonal pyramids, and edges with two equivalent OCa2Cu2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Cu3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+ and three Cu3+ atoms to form distorted OCaCu3 trigonal pyramids that share corners with five OCa2Cu2 tetrahedra, corners with three OCa2Cu2 trigonal pyramids, and edges with two OCaCu3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Cu3+ atoms. In the eighth O2- site, O2- is bonded to one Ca2+ and three Cu3+ atoms to form distorted OCaCu3 trigonal pyramids that share corners with four equivalent OCa2Cu2 tetrahedra, corners with five OCaCu3 trigonal pyramids, and edges with two equivalent OCaCu3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Cu3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cu3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Cu3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cu3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Ca2+ and three Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cu3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Cu3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Cu3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Cu3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Cu3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Cu3+ atoms to form OCa2Cu2 tetrahedra that share corners with two equivalent OCa2Cu2 tetrahedra and corners with four equivalent OCaCu3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Cu3+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Cu3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cu3+ atoms. In the twenty-third O2- site, O2- is bonded to one Ca2+ and three Cu3+ atoms to form distorted OCaCu3 trigonal pyramids that share corners with four OCa2Cu2 tetrahedra, corners with two OCaCu3 trigonal pyramids, and an edgeedge with one OCaCu3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Cu3+ atoms.