Materials Data on Bi7(O2F3)3 by Materials Project

Abstract

Bi7(O2F3)3 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.19 Å) and one longer (2.23 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.17–2.77 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to six O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.86 Å. There are one shorter (2.47 Å) and one longer (2.76 Å) Bi–F bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.26–2.46 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.74 Å. There are a spread of Bi–F bond distances ranging from 2.28–2.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth F1- site, F1- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing FBi4 tetrahedra.