Materials Data on KBi2F7 by Materials Project

Abstract

KBi2F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.27 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.19–2.68 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.76 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to three equivalent K1+ and one Bi3+ atom to form distorted corner-sharing FK3Bi tetrahedra. 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 3-coordinate geometry to three equivalent K1+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Bi3+ atoms.