Materials Data on Ca2Cu(CO)2 by Materials Project

Abstract

Ca2Cu(CO)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to four equivalent C1- and four equivalent O2- atoms. All Ca–C bond lengths are 2.97 Å. All Ca–O bond lengths are 2.45 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. C1- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and one C1- atom. The C–C bond length is 1.26 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.