Materials Data on Sr2Cu(BiO3)2 by Materials Project

Bi2Sr2CuO6 crystallizes in the orthorhombic Cccm space group. The structure is two-dimensional and consists of two Bi2Sr2CuO6 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 2.58–3.02 Å. Cu2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are four shorter (1.89 Å) and two longer (2.69 Å) Cu–O bond lengths. Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Bi3+ atom.