DOI: 10.17188/1304220
title: Materials Data on La8Cu3O16 by Materials Project

description: (La4CuO7)2CuO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one copper(ii) hydroxide molecule and one La4CuO7 framework. In the La4CuO7 framework, 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 1.98–2.43 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 1.90–2.43 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 1.84–2.42 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 1.92–3.01 Å. In the fifth 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 1.97–2.46 Å. In the sixth La3+ site, La3+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.00–2.44 Å. In the seventh La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 1.89–3.00 Å. In the eighth 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 1.98–2.45 Å. There are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.52 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.52 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three 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 3-coordinate geometry to three La3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two La3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Cu+2.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Cu+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three La3+ atoms.