Materials Data on Bi4O5F2 by Materials Project

Abstract

Bi4O5F2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three O2- and two equivalent F1- atoms to form distorted BiO3F2 square pyramids that share corners with four equivalent BiO3F2 square pyramids, corners with four equivalent BiO4F trigonal bipyramids, and an edgeedge with one BiO4F trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.30 Å. There are one shorter (2.38 Å) and one longer (2.86 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded to four O2- and one F1- atom to form distorted BiO4F trigonal bipyramids that share corners with four equivalent BiO3F2 square pyramids, a cornercorner with one BiO4F trigonal bipyramid, an edgeedge with one BiO3F2 square pyramid, and an edgeedge with one BiO4F trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.06–2.40 Å. The Bi–F bond length is 2.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms.