Materials Data on BaSrCuCO4 by Materials Project

Abstract

BaSrCuCO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.27 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to one Cu2+ and seven O2- atoms. The Sr–Cu bond length is 2.79 Å. There are a spread of Sr–O bond distances ranging from 2.44–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.68 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted see-saw-like geometry to one Sr2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.02 Å. In the second Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to one C2+ and four O2- atoms. The Cu–C bond length is 1.86 Å. There are a spread of Cu–O bond distances ranging from 1.91–2.84 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one C2+ atom. The C–C bond length is 1.26 Å. In the second C2+ site, C2+ is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C2+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Sr2+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two Sr2+, one Cu2+, and one O2- atom. The O–O bond length is 1.49 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Sr2+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sr2+, one Cu2+, and one O2- atom. The O–O bond length is 1.49 Å. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sr2+, and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one O2- atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, one Cu2+, and one O2- atom.