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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaH4CNO2 by Materials Project

Na(H2O)2CN crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen cyanide molecules and two Na(H2O)2 clusters. In each Na(H2O)2 cluster, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.50 Å. There are four 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 0.98 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 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH3CN4O by Materials Project

NaCN4H3O crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one NaCN4H3O sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to four equivalent N+1.50- and two equivalent O2- atoms to form face-sharing NaN4O2 octahedra. All Na–N bond lengths are 2.59 Å. Both Na–O bond lengths are 2.40 Å. C4+ is bonded in a trigonal planar geometry to two equivalent N+1.50- and one H1+ atom. Both C–N bond lengths are 1.34 Å. The C–H bond length is 1.09 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a water-like geometry to two N+1.50- atoms. There is one shorter (1.32 Å) and one longer (1.35 Å) N–N bond length. In the second N+1.50- site, N+1.50- is bonded in a 4-coordinate geometry to two equivalent Na1+, one C4+, and one N+1.50- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH4CNO2 by Materials Project

NaCNH4O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaCNH4O2 sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to two equivalent N3- and four O2- atoms to form distorted edge-sharing NaN2O4 octahedra. There are one shorter (2.46 Å) and one longer (2.77 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one C2+ atom. There are four 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2C2N3O by Materials Project

NaC2N3H2O crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Na1+ is bonded to four N3- and two equivalent O2- atoms to form distorted face-sharing NaN4O2 octahedra. There are two shorter (2.44 Å) and two longer (2.61 Å) Na–N bond lengths. Both Na–O bond lengths are 2.44 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the third N3- site, N3- is bonded to two equivalent Na1+ and two C4+ atoms to form distorted corner-sharing NNa2C2 tetrahedra. There are two 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 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to two equivalent Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH8CN5O3 by Materials Project

NaCN5H8O3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two NaCN5H8O3 ribbons oriented in the (1, 0, 0) direction. Na1+ is bonded to one N+1.40- and five O2- atoms to form edge-sharing NaNO5 octahedra. The Na–N bond length is 2.46 Å. There are a spread of Na–O bond distances ranging from 2.40–2.50 Å. C4+ is bonded in a trigonal planar geometry to three N+1.40- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. There are five inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the second N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one C4+, one N+1.40-, and one H1+ atom. The N–N bond length is 1.36 Å. The N–H bond length is 1.76 Å. In the third N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one C4+ and one N+1.40- atom. The N–N bond length is 1.36 Å. In the fourth N+1.40- site, N+1.40- is bonded in a water-like geometry to two N+1.40- atoms. The N–N bond length is 1.31 Å. In the fifth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one Na1+ and two N+1.40- atoms. There are eight 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 0.99 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- and 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 O2- atom. The H–O bond length is 1.00 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 N+1.40- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗