Materials Data on Co2C2O7 by Materials Project

Abstract

Co2C2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.78–1.90 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.77–1.92 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.80–1.91 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Co3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to two Co3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one C4+ atom.