Materials Data on Li3(RuO3)2 by Materials Project

Abstract

Li3(RuO3)2 is beta Plutonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 10-coordinate geometry to one Li1+, two Ru+4.50+, and six O2- atoms. The Li–Li bond length is 1.88 Å. There are one shorter (2.26 Å) and one longer (2.32 Å) Li–Ru bond lengths. There are a spread of Li–O bond distances ranging from 2.01–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two Ru+4.50+ and seven O2- atoms. There are one shorter (2.05 Å) and one longer (2.17 Å) Li–Ru bond lengths. There are a spread of Li–O bond distances ranging from 2.15–2.79 Å. In the third Li1+ site, Li1+ is bonded in a 10-coordinate geometry to two equivalent Li1+, two equivalent Ru+4.50+, and six O2- atoms. Both Li–Ru bond lengths are 2.09 Å. There are a spread of Li–O bond distances ranging from 2.30–2.53 Å. In the fourth Li1+ site, Li1+ is bonded in a 12-coordinate geometry to two equivalent Ru+4.50+ and eight O2- atoms. Both Li–Ru bond lengths are 2.03 Å. There are a spread of Li–O bond distances ranging from 2.36–2.78 Å. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded in a 10-coordinate geometry to three Li1+, one Ru+4.50+, and six O2- atoms. The Ru–Ru bond length is 2.00 Å. There are a spread of Ru–O bond distances ranging from 2.15–2.42 Å. In the second Ru+4.50+ site, Ru+4.50+ is bonded in a 10-coordinate geometry to three Li1+, one Ru+4.50+, and six O2- atoms. The Ru–Ru bond length is 2.12 Å. There are a spread of Ru–O bond distances ranging from 2.23–2.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Ru+4.50+, and two O2- atoms. There are one shorter (2.03 Å) and one longer (2.23 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+, one Ru+4.50+, and three O2- atoms. There are a spread of O–O bond distances ranging from 1.98–2.20 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, three Ru+4.50+, and five O2- atoms. There are a spread of O–O bond distances ranging from 1.89–2.25 Å. In the fourth O2- site, O2- is bonded in a 11-coordinate geometry to five Li1+, one Ru+4.50+, and three O2- atoms. The O–O bond length is 2.27 Å. In the fifth O2- site, O2- is bonded in a 12-coordinate geometry to three Li1+, three Ru+4.50+, and six O2- atoms. There are one shorter (2.03 Å) and one longer (2.46 Å) O–O bond lengths. In the sixth O2- site, O2- is bonded in a 12-coordinate geometry to four Li1+, two Ru+4.50+, and six O2- atoms. The O–O bond length is 1.99 Å.