Materials Data on Cs2B6NO2 by Materials Project

Abstract

Cs2B6NO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 2-coordinate geometry to five B and two equivalent O atoms. There are a spread of Cs–B bond distances ranging from 3.48–3.74 Å. There are one shorter (3.15 Å) and one longer (3.27 Å) Cs–O bond lengths. In the second Cs site, Cs is bonded in a 2-coordinate geometry to seven B and two equivalent O atoms. There are a spread of Cs–B bond distances ranging from 3.51–3.66 Å. There are one shorter (3.24 Å) and one longer (3.32 Å) Cs–O bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to four B and one N atom. There are a spread of B–B bond distances ranging from 1.71–1.74 Å. The B–N bond length is 1.52 Å. In the second B site, B is bonded in a 7-coordinate geometry to three Cs and four B atoms. There are a spread of B–B bond distances ranging from 1.69–1.77 Å. In the third B site, B is bonded in a 7-coordinate geometry to three equivalent Cs and four B atoms. There is one shorter (1.70 Å) and one longer (1.73 Å) B–B bond length. In the fourth B site, B is bonded in a 4-coordinate geometry to four B atoms. Both B–B bond lengths are 1.73 Å. In the fifth B site, B is bonded in a 7-coordinate geometry to three equivalent Cs and four B atoms. The B–B bond length is 1.70 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to three Cs and four B atoms. N is bonded in a trigonal planar geometry to one B and two O atoms. Both N–O bond lengths are 1.26 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one N atom.