Materials Data on BaH2(CO2)4 by Materials Project

Abstract

BaH2(CO2)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two BaH2(CO2)4 sheets oriented in the (1, 0, 0) direction. Ba2+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both Ba–H bond lengths are 3.07 Å. There are a spread of Ba–O bond distances ranging from 2.73–3.20 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a distorted single-bond geometry to one Ba2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom.