Materials Data on CsBPb(IF2)2 by Materials Project
CsBPb(IF2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four I1- and six F1- atoms. There are a spread of Cs–I bond distances ranging from 4.04–4.09 Å. There are a spread of Cs–F bond distances ranging from 3.49–3.79 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. Pb2+ is bonded in a 8-coordinate geometry to four I1- and four F1- atoms. There are one shorter (3.17 Å) and three longer (3.18 Å) Pb–I bond lengths. There are a spread of Pb–F bond distances ranging from 2.90–2.92 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+, one B3+, and one Pb2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+, one B3+, and one Pb2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+, 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.