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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiYSiO4 by Materials Project

LiYSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.68 Å. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent SiO4 tetrahedra, edges with three equivalent YO7 pentagonal bipyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.31–2.44 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent YO7 pentagonal bipyramids and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Y3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Y3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiY9(Si3O13)2 by Materials Project

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.

36 MATERIALS SCIENCE↗