Materials Data on SrLa3(Cu2O5)2 by Materials Project

Abstract

SrLa3(Cu2O5)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.92 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.92 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.91 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.89 Å. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.88–2.20 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.27 Å. In the third Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.27 Å. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.29 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three La3+, and two equivalent Cu+2.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two La3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three La3+, and two equivalent Cu+2.25+ atoms. In the fifth O2- site, O2- is bonded to four La3+ and two Cu+2.25+ atoms to form distorted edge-sharing OLa4Cu2 octahedra. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two Cu+2.25+ atoms to form distorted edge-sharing OSr2La2Cu2 octahedra. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Cu+2.25+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two Cu+2.25+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Cu+2.25+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two Cu+2.25+ atoms.