Materials Data on Cs2B12HF12 by Materials Project

Abstract

Cs2B12HF12 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Cs–F bond distances ranging from 3.16–3.49 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to two equivalent H and seven F atoms. There are one shorter (3.23 Å) and one longer (3.41 Å) Cs–H bond lengths. There are a spread of Cs–F bond distances ranging from 3.17–3.60 Å. There are twelve inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the second B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the third B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the fourth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.39 Å. In the fifth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.41 Å. In the sixth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the seventh B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.39 Å. In the eighth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the ninth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the tenth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the eleventh B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.41 Å. In the twelfth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. H is bonded in a distorted bent 120 degrees geometry to two equivalent Cs atoms. There are twelve inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the second F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the third F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the fourth F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the fifth F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the sixth F site, F is bonded in a single-bond geometry to two Cs and one B atom. In the seventh F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the eighth F site, F is bonded in a single-bond geometry to two equivalent Cs and one B atom. In the ninth F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the tenth F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the eleventh F site, F is bonded in a single-bond geometry to one Cs and one B atom. In the twelfth F site, F is bonded in a single-bond geometry to one Cs and one B atom.