Materials Data on CsBC3NOF9 by Materials Project

Abstract

CsBC3NOF9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to two equivalent O2- and nine F1- atoms. There are one shorter (3.11 Å) and one longer (3.17 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.11–3.66 Å. B3+ is bonded in a single-bond geometry to one N3- atom. The B–N bond length is 1.61 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.37–1.39 Å. In the second C+3.33+ site, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.38 Å. In the third C+3.33+ site, C+3.33+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.37–1.39 Å. N3- is bonded in a 3-coordinate geometry to one B3+, one N3-, and one O2- atom. The N–N bond length is 1.31 Å. The N–O bond length is 1.29 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one N3- atom. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom.