Materials Data on Cs2B12OF12 by Materials Project

Abstract

Cs2B12OF12 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.15–3.49 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven F1- atoms. There are one shorter (3.22 Å) and one longer (3.39 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.17–3.61 Å. There are twelve inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.40 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.39 Å. In the third B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.39 Å. In the fourth B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.39 Å. In the fifth B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.40 Å. In the sixth B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.40 Å. In the seventh B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.40 Å. In the eighth B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.40 Å. In the ninth B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.39 Å. In the tenth B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.40 Å. In the eleventh B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.40 Å. In the twelfth B1+ site, B1+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.39 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+ atoms. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one B1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one B1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one B1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one B1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to two Cs1+ and one B1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to two Cs1+ and one B1+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to two Cs1+ and one B1+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to two Cs1+ and one B1+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one B1+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to two Cs1+ and one B1+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one B1+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one B1+ atom.