Materials Data on Co(CO3)2 by Materials Project

Abstract

CoO4Co(CO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CoO4 clusters and one Co(CO2)4 sheet oriented in the (1, 0, 0) direction. In each CoO4 cluster, Co4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.74 Å) and two longer (1.75 Å) Co–O bond length. O2- is bonded in a single-bond geometry to one Co4+ atom. In the Co(CO2)4 sheet, Co4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.12–2.24 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. Both C–O bond lengths are 1.17 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.18 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.