DOI: 10.17188/1726891
title: Materials Data on Sr2LiLa2RuO8 by Materials Project

description: LiSr2La2RuO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 1.98–2.60 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 1.96–2.56 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–O bond distances ranging from 2.02–2.53 Å. There are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.06 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.13 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.12 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.11 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.06 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.01 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.93 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.23–2.98 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.22–2.81 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.21–2.80 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.22–2.73 Å. In the fifth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.22–2.69 Å. In the sixth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.21–2.78 Å. In the seventh La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.22–2.79 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.22–3.09 Å. There are four inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ru–O bond distances ranging from 1.94–2.10 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ru–O bond distances ranging from 1.94–2.05 Å. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ru–O bond distances ranging from 1.94–2.05 Å. In the fourth Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Ru–O bond distances ranging from 1.98–2.02 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sr2+, one La3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, two Sr2+, two La3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+, one La3+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Sr2+, and one La3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sr2+, one La3+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, two Sr2+, two La3+, and one Ru5+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Sr2+, and two La3+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Sr2+, and two La3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two Sr2+, one La3+, and one Ru5+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, two Sr2+, two La3+, and one Ru5+ atom. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+, one La3+, and one Ru5+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Sr2+, and two La3+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, two Sr2+, two La3+, and one Ru5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sr2+, two La3+, and one Ru5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Sr2+, and two La3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Sr2+, and two La3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sr2+, two La3+, and one Ru5+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, two Sr2+, two La3+, and one Ru5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Sr2+, and two La3+ atoms. In the twentieth O2- site, O2- is bonded in a see-saw-like geometry to one Sr2+, two La3+, and one Ru5+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, two Sr2+, two La3+, and one Ru5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sr2+, two La3+, and one Ru5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+, one La3+, and one Ru5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+, one La3+, and one Ru5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, two Sr2+, two La3+, and one Ru5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two Sr2+, one La3+, and one Ru5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Sr2+, and two La3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+, one La3+, and one Ru5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+, one La3+, and one Ru5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+, one La3+, and one Ru5+ atom. In the thirty-first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, two Sr2+, two La3+, and one Ru5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Sr2+, and one Ru5+ atom.