Materials Data on Ca2Cu by Materials Project

Abstract

Ca2Cu crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ca2Cu sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Cu atoms. There are two shorter (3.00 Å) and one longer (3.02 Å) Ca–Cu bond lengths. In the second Ca site, Ca is bonded in a 4-coordinate geometry to four equivalent Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.03–3.33 Å. Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.52 Å.