Materials Data on LiNi(CO3)2 by Materials Project

Abstract

LiNi(CO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.51 Å. Ni3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.93–2.15 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ni3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one C4+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Ni3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni3+, and one C4+ atom.