Materials Data on Sr2CaCu2(BiO4)2 by Materials Project

Bi2Sr2CaCu2O8 crystallizes in the orthorhombic Ccc2 space group. The structure is two-dimensional and consists of two Bi2Sr2CaCu2O8 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 2.58–2.94 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.51 Å) and six longer (2.52 Å) Ca–O bond lengths. Cu2+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are four shorter (1.93 Å) and one longer (2.72 Å) Cu–O bond lengths. Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Bi3+ atom.