Materials Data on CsB3PbF12 by Materials Project

Abstract

CsB3PbF12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cs–F bond distances ranging from 3.02–3.25 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.39–1.45 Å. Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–3.06 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+, one B3+, and one Pb2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+, one B3+, and one Pb2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom.