Materials Data on CaFe2CuO5 by Materials Project

Abstract

CaFe2CuO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first 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 2.33–2.47 Å. 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 2.36–2.43 Å. In the third 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 2.37–2.40 Å. In the fourth 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 2.35–2.45 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO4 tetrahedra, corners with three equivalent FeO5 trigonal bipyramids, corners with three equivalent CuO5 trigonal bipyramids, an edgeedge with one CuO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO4 tetrahedra, corners with three equivalent FeO5 trigonal bipyramids, corners with three equivalent CuO5 trigonal bipyramids, an edgeedge with one CuO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO4 tetrahedra, corners with three equivalent FeO5 trigonal bipyramids, corners with three equivalent CuO5 trigonal bipyramids, an edgeedge with one CuO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the fifth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO4 tetrahedra, corners with three equivalent FeO5 trigonal bipyramids, corners with three equivalent CuO5 trigonal bipyramids, an edgeedge with one CuO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one CuO5 trigonal bipyramid, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.88–1.93 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two CuO6 octahedra, a cornercorner with one CuO5 trigonal bipyramid, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share a cornercorner with one FeO4 tetrahedra, corners with six FeO5 trigonal bipyramids, an edgeedge with one CuO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.23 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share a cornercorner with one FeO4 tetrahedra, corners with six FeO5 trigonal bipyramids, an edgeedge with one CuO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.25 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two FeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.24 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one FeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.20 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+, two Fe3+, and one Cu2+ atom to form OCa2Fe2Cu trigonal bipyramids that share corners with four OCa2Fe2 tetrahedra, corners with three equivalent OCa2Fe2Cu trigonal bipyramids, an edgeedge with one OCa2FeCu tetrahedra, and edges with six OCa2FeCu2 trigonal bipyramids. In the second O2- site, O2- is bonded to two Ca2+, two Fe3+, and one Cu2+ atom to form OCa2Fe2Cu trigonal bipyramids that share corners with four OCa2Fe2 tetrahedra, corners with three equivalent OCa2Fe2Cu trigonal bipyramids, an edgeedge with one OCa2FeCu tetrahedra, and edges with six OCa2FeCu2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Fe3+ and one Cu2+ atom to form OFe3Cu trigonal pyramids that share corners with seven OCa2Fe2 tetrahedra, corners with three equivalent OFe3Cu trigonal pyramids, an edgeedge with one OFe2Cu2 tetrahedra, and edges with two OFe3Cu trigonal pyramids. In the fourth O2- site, O2- is bonded to three Fe3+ and one Cu2+ atom to form distorted OFe3Cu trigonal pyramids that share corners with seven OCa2Fe2 tetrahedra, corners with three equivalent OFe3Cu trigonal pyramids, an edgeedge with one OFe2Cu2 tetrahedra, and edges with two OFe3Cu trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded to two Ca2+, one Fe3+, and two Cu2+ atoms to form OCa2FeCu2 trigonal bipyramids that share corners with four OCa2FeCu tetrahedra, corners with three equivalent OCa2FeCu2 trigonal bipyramids, an edgeedge with one OCa2Fe2 tetrahedra, and edges with six OCa2Fe2Cu trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Ca2+, one Fe3+, and two Cu2+ atoms to form OCa2FeCu2 trigonal bipyramids that share corners with four OCa2Fe2 tetrahedra, corners with three equivalent OCa2FeCu2 trigonal bipyramids, an edgeedge with one OCa2Fe2 tetrahedra, and edges with six OCa2Fe2Cu trigonal bipyramids. In the ninth O2- site, O2- is bonded to two Ca2+, one Fe3+, and two Cu2+ atoms to form OCa2FeCu2 trigonal bipyramids that share corners with four OCa2Fe2 tetrahedra, an edgeedge with one OCa2Fe2 tetrahedra, and edges with seven OCa2Fe2Cu trigonal bipyramids. In the tenth O2- site, O2- is bonded to two Ca2+, two Fe3+, and one Cu2+ atom to form OCa2Fe2Cu trigonal bipyramids that share corners with four OCa2FeCu tetrahedra, an edgeedge with one OCa2Fe2 tetrahedra, and edges with seven OCa2Fe2Cu trigonal bipyramids. In the eleventh O2- site, O2- is bonded to two Ca2+, one Fe3+, and one Cu2+ atom to form OCa2FeCu tetrahedra that share corners with eight OCa2Fe2 tetrahedra, corners with four OCa2FeCu2 trigonal bipyramids, corners with two OFe3Cu trigonal pyramids, and an edgeedge with one OCa2Fe2Cu trigonal bipyramid. In the twelfth O2- site, O2- is bonded to two Ca2+, one Fe3+, and one Cu2+ atom to form OCa2FeCu tetrahedra that share corners with eight OCa2Fe2 tetrahedra, corners with four OCa2FeCu2 trigonal bipyramids, corners with two OFe3Cu trigonal pyramids, and an edgeedge with one OCa2Fe2Cu trigonal bipyramid. In the thirteenth O2- site, O2- is bonded to three Fe3+ and one Cu2+ atom to form OFe3Cu trigonal pyramids that share corners with seven OCa2Fe2 tetrahedra, corners with three equivalent OFe3Cu trigonal pyramids, an edgeedge with one OFe2Cu2 tetrahedra, and edges with two OFe3Cu trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Fe3+ and one Cu2+ atom to form distorted OFe3Cu trigonal pyramids that share corners with seven OCa2Fe2 tetrahedra, corners with three equivalent OFe3Cu trigonal pyramids, an edgeedge with one OFe2Cu2 tetrahedra, and edges with two OFe3Cu trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form OCa2Fe2 tetrahedra that share corners with seven OCa2Fe2 tetrahedra, corners with four OCa2Fe2Cu trigonal bipyramids, corners with three OFe3Cu trigonal pyramids, and an edgeedge with one OCa2FeCu2 trigonal bipyramid. In the sixteenth O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form OCa2Fe2 tetrahedra that share corners with seven OCa2Fe2 tetrahedra, corners with four OCa2Fe2Cu trigonal bipyramids, corners with three OFe3Cu trigonal pyramids, and an edgeedge with one OCa2FeCu2 trigonal bipyramid. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form OCa2Fe2 tetrahedra that share corners with seven OFe2Cu2 tetrahedra, corners with four OCa2Fe2Cu trigonal bipyramids, corners with three OFe3Cu trigonal pyramids, and an edgeedge with one OCa2Fe2Cu trigonal bipyramid. In the eighteenth O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form OCa2Fe2 tetrahedra that share corners with seven OFe2Cu2 tetrahedra, corners with four OCa2Fe2Cu trigonal bipyramids, corners with three OFe3Cu trigonal pyramids, and an edgeedge with one OCa2FeCu2 trigonal bipyramid. In the nineteenth O2- site, O2- is bonded to two Fe3+ and two Cu2+ atoms to form OFe2Cu2 tetrahedra that share corners with four OCa2Fe2 tetrahedra, corners with six OFe3Cu trigonal pyramids, an edgeedge with one OFe2Cu2 tetrahedra, and edges with two OFe3Cu trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Fe3+ and two Cu2+ atoms to form OFe2Cu2 tetrahedra that share corners with four OCa2Fe2 tetrahedra, corners with six OFe3Cu trigonal pyramids, an edgeedge with one OFe2Cu2 tetrahedra, and edges with two OFe3Cu trigonal pyramids.