DOI: 10.17188/1297317
title: Materials Data on Li2Co(CO3)2 by Materials Project

description: Li2Co(CO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.95–2.43 Å. In the second 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 1.99–2.54 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 1.89–2.73 Å. In the fourth 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 1.94–2.46 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.01–2.30 Å. In the second Co2+ site, Co2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.97–2.14 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 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 1.27–1.32 Å. In the third 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 1.25–1.33 Å. 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 1.28–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Co2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Co2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Co2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co2+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Co2+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one C4+ atom.