Materials Data on Bi7O5F11 by Materials Project

Abstract

Bi7F11O5 crystallizes in the monoclinic C2 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 three O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.37 Å. There are a spread of Bi–F bond distances ranging from 2.30–2.73 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to two O2- and five F1- atoms. There are one shorter (2.16 Å) and one longer (2.44 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.33–2.67 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.19 Å) and two longer (2.37 Å) Bi–O bond lengths. There are two shorter (2.82 Å) and two longer (2.85 Å) Bi–F bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.24–2.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Bi3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms.