Materials Data on LiCoCSO7 by Materials Project

Abstract

LiCoCSO7 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 1.95–2.47 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.95–2.17 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.32 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Co3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one S6+ atom.