Materials Data on CsBHC3OF9 by Materials Project

Abstract

CsBC3HOF9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to three equivalent O2- and nine F1- atoms. All Cs–O bond lengths are 3.20 Å. There are a spread of Cs–F bond distances ranging from 3.29–3.64 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form face-sharing CsF12 cuboctahedra. There are six shorter (3.61 Å) and six longer (3.62 Å) Cs–F bond lengths. B3+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.47 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) C–F bond length. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) C–F bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a water-like geometry to two equivalent Cs1+, one B3+, and one H1+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one C2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom.