Materials Data on CO2 by Materials Project

Abstract

CO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to four O2- atoms to form corner-sharing CO4 tetrahedra. There are a spread of C–O bond distances ranging from 1.39–1.42 Å. In the second C4+ site, C4+ is bonded to four O2- atoms to form corner-sharing CO4 tetrahedra. There are a spread of C–O bond distances ranging from 1.38–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms.