Materials Data on LiCoC8(N2O3)4 by Materials Project

Abstract

LiCo(NO2)6(C)2(C3N)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; four methane molecules; and two LiCo(NO2)6 ribbons oriented in the (0, 0, 1) direction. In each LiCo(NO2)6 ribbon, Li1+ is bonded in an octahedral geometry to six O2- atoms. All Li–O bond lengths are 2.06 Å. Co3+ is bonded in an octahedral geometry to six equivalent N+1.50- atoms. All Co–N bond lengths are 2.03 Å. N+1.50- is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N+1.50- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N+1.50- atom. The O–N bond length is 1.24 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.50- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+1.50- atom. The O–N bond length is 1.22 Å.