Materials Data on Sr3LiBiO6 by Materials Project

Abstract

LiSr3BiO6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.21–2.52 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.01 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.05 Å. Bi5+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.13 Å) and three longer (2.14 Å) Bi–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Bi5+ atom.