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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaH8C6(N3O4)2 by Materials Project

BaC6H8(N3O4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BaC6H8(N3O4)2 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 10-coordinate geometry to two N3- and eight O2- atoms. There are one shorter (2.89 Å) and one longer (2.96 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.76–3.03 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.25 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.25 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.26 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.25 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.37 Å. The C–O bond length is 1.25 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two C4+ atoms. 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 1.04 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH6C2N4O5 by Materials Project

BaC2N4H6O5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BaC2N4H6O5 sheet oriented in the (1, 0, 0) direction. Ba2+ is bonded in a 10-coordinate geometry to three N+1.50- and seven O2- atoms. There are two shorter (3.08 Å) and one longer (3.14 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.76–2.98 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a water-like geometry to two N+1.50- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted single-bond geometry to one Ba2+, one C4+, and one N+1.50- atom. The N–N bond length is 1.34 Å. In the second N+1.50- site, N+1.50- is bonded in a distorted single-bond geometry to one Ba2+, one C4+, and one N+1.50- atom. The N–N bond length is 1.34 Å. In the third N+1.50- site, N+1.50- is bonded in a 3-coordinate geometry to two N+1.50- and one H1+ atom. The N–N bond length is 1.33 Å. The N–H bond length is 1.82 Å. In the fourth N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two N+1.50- atoms. There are six 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 O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- and one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗