DOI: 10.17188/1297311
title: Materials Data on Li3Co2(CO3)4 by Materials Project

description: Li3Co2(CO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CoO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CoO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.54 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with four LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.04–2.30 Å. In the second Co+2.50+ site, Co+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.31 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co+2.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Co+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+2.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one Co+2.50+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co+2.50+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co+2.50+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co+2.50+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co+2.50+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co+2.50+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Co+2.50+, and one C4+ atom.