Materials Data on Bi3NF6 by Materials Project

Abstract

Bi3NF6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five F1- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) Bi–N bond lengths. There are a spread of Bi–F bond distances ranging from 2.26–2.94 Å. In the second 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 2.28–2.46 Å. N3- is bonded to four equivalent Bi3+ atoms to form distorted edge-sharing NBi4 tetrahedra. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms.