Materials Data on Er(Bi3O5)4 by Materials Project

Abstract

Er(Bi3O5)4 crystallizes in the cubic I23 space group. The structure is three-dimensional. Er3+ is bonded to four equivalent O2- atoms to form ErO4 tetrahedra that share corners with twelve equivalent BiO5 square pyramids. All Er–O bond lengths are 2.15 Å. Bi+3.08+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one ErO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Er3+ and three equivalent Bi+3.08+ atoms to form corner-sharing OErBi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+3.08+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.08+ atoms.