Materials Data on Sr2LaCu2(BiO4)2 by Materials Project

Sr2LaCu2(BiO4)2 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 2.70–2.95 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All La–O bond lengths are 2.54 Å. Cu+1.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one BiO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.47 Å) Cu–O bond lengths. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with two equivalent BiO5 square pyramids, and edges with five equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. 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 La3+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. 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.