Materials Data on MgH6(CO3)2 by Materials Project

Abstract

MgH6(CO3)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two MgH6(CO3)2 sheets oriented in the (1, 0, 0) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.09 Å) and two longer (2.14 Å) Mg–O bond lengths. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom.