Materials Data on Ca2CuRhO6 by Materials Project

Ca2RhCuO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.74 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.85 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.80 Å. Rh is bonded in an octahedral geometry to six O atoms. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is two shorter (1.85 Å) and two longer (1.88 Å) Cu–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Ca and one Rh atom. In the second O site, O is bonded in a 4-coordinate geometry to two Ca, one Rh, and one Cu atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Ca and one Rh atom. In the fourth O site, O is bonded to three Ca, one Rh, and one Cu atom to form a mixture of distorted corner and face-sharing OCa3CuRh trigonal bipyramids. In the fifth O site, O is bonded in a 4-coordinate geometry to two Ca, one Rh, and one Cu atom. In the sixth O site, O is bonded in a 5-coordinate geometry to three Ca, one Rh, and one Cu atom.