Materials Data on Sr2YbCu2(BiO4)2 by Materials Project

Abstract

Sr2YbCu2(BiO4)2 crystallizes in the orthorhombic Cccm space group. The structure is two-dimensional and consists of two Sr2YbCu2(BiO4)2 sheets oriented in the (0, 1, 0) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.94 Å. Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.45 Å) Yb–O bond lengths. Cu+1.50+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.77 Å. Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Yb3+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Yb2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Yb3+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Yb2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom.