Materials Data on Sr2YCu3(PbO4)2 by Materials Project

Abstract

Pb2Sr2YCu3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.80 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.79 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.40 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.41 Å. There are four inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.29 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.30 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the fourth Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–3.08 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–3.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 19°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+1.67+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded to four Sr2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 19°. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.67+, and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+1.67+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.67+, and four Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+1.67+ atoms.