Materials Data on Bi5O7F by Materials Project

Abstract

Bi5O7F crystallizes in the orthorhombic Ibca space group. The structure is two-dimensional and consists of two Bi5O7F sheets oriented in the (0, 0, 1) direction. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.23–2.61 Å. The Bi–F bond length is 2.88 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.16 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent F1- atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Bi–O bond lengths. Both Bi–F bond lengths are 2.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ and two equivalent F1- atoms to form distorted OBi4F2 tetrahedra that share corners with two equivalent OBi4 tetrahedra, edges with three OBi4F2 tetrahedra, and faces with three equivalent OBi4F2 tetrahedra. There are one shorter (2.96 Å) and one longer (3.01 Å) O–F bond lengths. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. F1- is bonded in a 4-coordinate geometry to four Bi3+ and four equivalent O2- atoms.