Materials Data on Ca2CoO3 by Materials Project

Abstract

Ca2CoO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ca2CoO3 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to four O2- atoms to form distorted corner-sharing CaO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.22–2.31 Å. Co2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.12 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Ca2+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded to three equivalent Ca2+ and one Co2+ atom to form corner-sharing OCa3Co trigonal pyramids.