Materials Data on CaCu by Materials Project

Abstract

CaCu crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.01–3.24 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.01–3.22 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.00–3.23 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.01–3.23 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.01–3.24 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.51 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.51 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. In the fifth Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.51 Å.