Materials Data on Sr(CO2)2 by Materials Project

Abstract

SrC2O4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two SrC2O4 ribbons oriented in the (1, 0, 0) direction. Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.94 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to two O2- atoms. Both C–O bond lengths are 1.18 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.31 Å) and one longer (1.33 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Sr2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one C3+ atom.