Materials Data on Li2MnCSO7 by Materials Project

Abstract

Li2MnCSO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.01–2.16 Å. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.39 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+, one Mn2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one S6+ atom.