Materials Data on LiSiBiO4 by Materials Project

Abstract

LiSiBiO4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (1.99 Å) and two longer (2.06 Å) Li–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Si4+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and two equivalent Bi3+ atoms.