Materials Data on B2H12C3(NO)6 by Materials Project

Abstract

B2C3H12(NO)6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one B2C3H12(NO)6 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.34 Å) and two longer (1.36 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. All C–N bond lengths are 1.35 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.34 Å) and two longer (1.35 Å) C–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.69 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.73 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.64 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.01 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.03 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.02 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.02 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom.