Materials Data on Ca2CuCO5 by Materials Project

Abstract

CCa2CuO5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.88 Å. Cu2+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 1.81–2.57 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Cu2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four equivalent Ca2+ and one C4+ atom.