Materials Data on Li6La3(SbO6)2 by Materials Project

Abstract

Li6La3(SbO6)2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.74 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.67 Å. There are two inequivalent La+2.67+ sites. In the first La+2.67+ site, La+2.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.72 Å. In the second La+2.67+ site, La+2.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.72 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. All Sb–O bond lengths are 2.17 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. All Sb–O bond lengths are 2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent La+2.67+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent La+2.67+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent La+2.67+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent La+2.67+, and one Sb5+ atom.