Materials Data on LiH2CO3 by Materials Project

Abstract

LiCH2O3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. C3+ 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 two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C3+ atom.