Materials Data on Li(CO)2 by Materials Project

Abstract

Li(CO)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Li(CO)2 ribbons oriented in the (0, 0, 1) direction. Li is bonded to four O atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.02 Å) Li–O bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one O atom. The C–O bond length is 1.27 Å. In the second C site, C is bonded in a distorted single-bond geometry to one O atom. The C–O bond length is 1.26 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Li and one C atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Li and one C atom.