Materials Data on LiMn3H6(SeO3)8 by Materials Project

Abstract

LiMn3H6(SeO3)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.18 Å. Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.34 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.74 Å) H–O bond length. There are two inequivalent Se+2.50+ sites. In the first Se+2.50+ site, Se+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.81 Å. In the second Se+2.50+ site, Se+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+2.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one H1+, and one Se+2.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one H1+, and one Se+2.50+ atom.