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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaCN by Materials Project

NaCN crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one NaCN sheet oriented in the (0, 1, 0) direction. Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent N3- atoms. There are two shorter (2.51 Å) and two longer (2.83 Å) Na–N bond lengths. 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 four equivalent Na1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCN by Materials Project

NaCN crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Na1+ is bonded in a distorted L-shaped geometry to four equivalent N3- atoms. There are two shorter (2.53 Å) and two longer (2.91 Å) Na–N bond lengths. 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 four equivalent Na1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCN by Materials Project

NaCN crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one methane molecule and one NaN sheet oriented in the (0, 0, 1) direction. In the NaN sheet, Na1+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Na–N bond lengths are 2.38 Å. N3- is bonded in a square co-planar geometry to four equivalent Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaC2N3 by Materials Project

NaN(CN)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CN2 ribbons oriented in the (2, 0, 1) direction and two NaCN sheets oriented in the (0, 1, 0) direction. In each CN2 ribbon, C4+ is bonded in a water-like geometry to two N3- atoms. There is one shorter (1.35 Å) and one longer (1.42 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N3- atom. The N–N bond length is 1.25 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N3- atom. The N–N bond length is 1.29 Å. In each NaCN sheet, Na1+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. There are a spread of Na–N bond distances ranging from 2.39–2.78 Å. C4+ 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 4-coordinate geometry to three equivalent Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗