DOI: 10.17188/1302664
title: Materials Data on LiLa8Cu3O16 by Materials Project

description: LiLa8Cu3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.50 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.99–2.46 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.93–2.41 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.87–2.39 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.93–2.43 Å. In the fifth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.96–2.42 Å. In the sixth La3+ site, La3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.95–2.47 Å. In the seventh La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 1.90–2.42 Å. In the eighth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.02–2.41 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.53 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.53 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two La3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two La3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cu+2.33+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and three La3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and one Cu+2.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and one Cu+2.33+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and three La3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two La3+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cu+2.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two Cu+2.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Cu+2.33+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and one Cu+2.33+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and one Cu+2.33+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two La3+ atoms.