Materials Data on K2B6H5NO2 by Materials Project

Abstract

K2B5NH4O2BH crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two boranediylradical molecules and one K2B5NH4O2 sheet oriented in the (0, 0, 1) direction. In the K2B5NH4O2 sheet, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to two O2- atoms. There are one shorter (2.95 Å) and one longer (2.96 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to four H1+ and four O2- atoms to form distorted edge-sharing KH4O4 hexagonal bipyramids. There are two shorter (2.87 Å) and two longer (2.88 Å) K–H bond lengths. All K–O bond lengths are 2.94 Å. There are three inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one N3- atom. The B–N bond length is 1.50 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to one H1+ atom. The B–H bond length is 1.20 Å. N3- is bonded in a trigonal planar geometry to one B and two O2- atoms. Both N–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one B atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one B atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3- atom.