Materials Data on Sr2YCu2(BiO4)2 by Materials Project

Abstract

Bi2Sr2YCu2O8 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.73–2.91 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Y–O bond lengths. Cu+1.50+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.55 Å) Cu–O bond lengths. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–3.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom.