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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on B5NO12 by Materials Project

B5NO12 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two B5NO12 clusters. there are five inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.31–1.54 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.32–1.45 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.49 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. N is bonded in a single-bond geometry to one O atom. The N–O bond length is 1.23 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.34 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a water-like geometry to two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one B and one N atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In the twelfth O site, O is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B4N2O11 by Materials Project

(B4NO9)2N2(O2)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two oxygen molecules, and two B4NO9 clusters. In each B4NO9 cluster, there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the third 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 1.36–1.38 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.46 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B24N4O by Materials Project

(B)10NB3B7N2B4NO crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of forty boron molecules, four triborylamine molecules, four B4NO clusters, and four B7N2 clusters. In each B4NO cluster, there are four inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a bent 120 degrees geometry to one N+2.50- and one O2- atom. The B–N bond length is 1.48 Å. The B–O bond length is 1.41 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.50 Å. In the third B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.48 Å. In the fourth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.49 Å. N+2.50- is bonded in a trigonal planar geometry to three B+0.50+ atoms. O2- is bonded in a distorted bent 120 degrees geometry to two B+0.50+ atoms. In each B7N2 cluster, there are seven inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.55 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.59 Å. In the third B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.59 Å. In the fourth B+0.50+ site, B+0.50+ is bonded in a water-like geometry to two N+2.50- atoms. There is one shorter (1.54 Å) and one longer (1.57 Å) B–N bond length. In the fifth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.53 Å. In the sixth B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.63 Å. In the seventh B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one N+2.50- atom. The B–N bond length is 1.65 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded to four B+0.50+ atoms to form corner-sharing NB4 tetrahedra. In the second N+2.50- site, N+2.50- is bonded to four B+0.50+ atoms to form distorted corner-sharing NB4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B4N2O11 by Materials Project

B4NO10NO crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two nitroxyl molecules and two B4NO10 clusters. In each B4NO10 cluster, there are four 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 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the third 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 1.37–1.41 Å. In the fourth 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 1.34–1.47 Å. N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.38 Å) N–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗