Materials Data on Ca5Cu2(IrO6)2 by Materials Project

Abstract

Ca5Cu2(IrO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.78 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.67 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.68 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.76 Å. There are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ir–O bond distances ranging from 1.95–2.03 Å. In the second Ir5+ site, Ir5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ir–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.06 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ir5+, and one Cu2+ atom. In the second O2- site, O2- is bonded to three Ca2+, one Ir5+, and one Cu2+ atom to form distorted OCa3CuIr square pyramids that share corners with four OCa4Ir square pyramids, corners with two equivalent OCa3CuIr trigonal bipyramids, a faceface with one OCa4Ir square pyramid, and a faceface with one OCa3CuIr trigonal bipyramid. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded to three Ca2+, one Ir5+, and one Cu2+ atom to form distorted OCa3CuIr trigonal bipyramids that share corners with five OCa3CuIr square pyramids, a cornercorner with one OCa3CuIr trigonal bipyramid, an edgeedge with one OCa4Ir square pyramid, and an edgeedge with one OCa3CuIr trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ir5+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir5+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ir5+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded to three Ca2+, one Ir5+, and one Cu2+ atom to form distorted OCa3CuIr trigonal bipyramids that share corners with three OCa4Ir square pyramids, a cornercorner with one OCa3CuIr trigonal bipyramid, an edgeedge with one OCa4Ir square pyramid, an edgeedge with one OCa3CuIr trigonal bipyramid, and a faceface with one OCa3CuIr square pyramid. In the ninth O2- site, O2- is bonded to four Ca2+ and one Ir5+ atom to form distorted OCa4Ir square pyramids that share corners with three equivalent OCa3CuIr square pyramids, corners with four OCa3CuIr trigonal bipyramids, and edges with two equivalent OCa4Ir square pyramids. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ir5+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Ir5+ atom. In the twelfth O2- site, O2- is bonded to four Ca2+ and one Ir5+ atom to form distorted OCa4Ir square pyramids that share a cornercorner with one OCa3CuIr square pyramid, corners with two OCa3CuIr trigonal bipyramids, edges with two equivalent OCa4Ir square pyramids, edges with two OCa3CuIr trigonal bipyramids, and a faceface with one OCa3CuIr square pyramid.