Materials Data on LiY9(Si3O13)2 by Materials Project

Abstract

LiY9(SiO4)6O2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.26 Å) and three longer (2.59 Å) Li–O bond lengths. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.71 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.86 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.76 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.77 Å. In the fifth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.81 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Y3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom.