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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BNCl2 by Materials Project

BNCl2 is alpha Po structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three 1,2,3,4,5,6-hexachloro-1,3,5,2,4,6-triazatriborinane molecules. B3+ is bonded in a trigonal planar geometry to two equivalent N1- and one Cl1- atom. Both B–N bond lengths are 1.45 Å. The B–Cl bond length is 1.75 Å. N1- is bonded in a distorted trigonal planar geometry to two equivalent B3+ and one Cl1- atom. The N–Cl bond length is 1.71 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BN3Cl2 by Materials Project

BN3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BN3Cl2 clusters. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two N+0.33- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. There is one shorter (1.60 Å) and one longer (1.61 Å) B–N bond length. Both B–Cl bond lengths are 1.82 Å. In the second B3+ site, B3+ is bonded to two N+0.33- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.60 Å. Both B–Cl bond lengths are 1.82 Å. In the third B3+ site, B3+ is bonded to two N+0.33- and two Cl1- atoms to form corner-sharing BN2Cl2 tetrahedra. Both B–N bond lengths are 1.60 Å. Both B–Cl bond lengths are 1.82 Å. There are nine inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to two B3+ and one N+0.33- atom. The N–N bond length is 1.25 Å. In the second N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.13 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.25 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to two B3+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.14 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.13 Å. In the seventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.25 Å. In the eighth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two B3+ and one N+0.33- atom. In the ninth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2NCl3 by Materials Project

B2NCl3 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four dichloro-[2,4,6-trichloro-3,5-bis(dichloroboranyl)-1,3,5,2,4,6-triazatriborinan-1-yl]borane molecules. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N3- and one Cl1- atom. Both B–N bond lengths are 1.44 Å. The B–Cl bond length is 1.77 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to one N3- and two equivalent Cl1- atoms. The B–N bond length is 1.48 Å. Both B–Cl bond lengths are 1.75 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. Both B–N bond lengths are 1.44 Å. The B–Cl bond length is 1.77 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to one N3- and two Cl1- atoms. The B–N bond length is 1.48 Å. Both B–Cl bond lengths are 1.75 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BNCl by Materials Project

BNCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BNCl clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N2- and one Cl1- atom. Both B–N bond lengths are 1.43 Å. The B–Cl bond length is 1.75 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two N2- and one Cl1- atom. There is one shorter (1.42 Å) and one longer (1.44 Å) B–N bond length. The B–Cl bond length is 1.75 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the second N2- site, N2- is bonded in a bent 120 degrees geometry to two B3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗