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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaN3 by Materials Project

NaN3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent N+0.33- atoms to form edge-sharing NaN6 octahedra. All Na–N bond lengths are 2.53 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaN3 by Materials Project

NaN3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to ten N+0.33- atoms. There are a spread of Na–N bond distances ranging from 2.39–3.02 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one N+0.33- atom. The N–N bond length is 1.16 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3N by Materials Project

Na3N is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Na–N bond lengths are 2.37 Å. N3- is bonded to six equivalent Na1+ atoms to form corner-sharing NNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaN3 by Materials Project

NaN3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent N+0.33- atoms to form edge-sharing NaN6 octahedra. There are two shorter (2.51 Å) and four longer (2.55 Å) Na–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaN3 by Materials Project

NaN3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Na–N bond distances ranging from 2.20–2.92 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the second N+0.33- site, N+0.33- is bonded to three equivalent Na1+ and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NNa3N trigonal pyramids. In the third N+0.33- site, N+0.33- is bonded to three equivalent Na1+ and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NNa3N trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3N by Materials Project

Na3N is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight equivalent Na1+ and six equivalent N3- atoms. All Na–Na bond lengths are 2.73 Å. All Na–N bond lengths are 3.15 Å. In the second Na1+ site, Na1+ is bonded to four equivalent Na1+ and four equivalent N3- atoms to form a mixture of edge, corner, and face-sharing NaNa4N4 tetrahedra. All Na–N bond lengths are 2.73 Å. N3- is bonded in a body-centered cubic geometry to fourteen Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3N by Materials Project

Na3N crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Na–N bond lengths are 2.59 Å. In the second Na1+ site, Na1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Na–N bond lengths are 2.38 Å. N3- is bonded to eight Na1+ atoms to form a mixture of corner and edge-sharing NNa8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaN by Materials Project

NaN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent N1- atoms to form a mixture of edge and corner-sharing NaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–N bond lengths are 2.50 Å. N1- is bonded to six equivalent Na1+ atoms to form a mixture of edge and corner-sharing NNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaN3 by Materials Project

NaN3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two NaN3 sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a square co-planar geometry to four N+0.33- atoms. There are two shorter (2.37 Å) and two longer (2.96 Å) Na–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent Na1+ atoms. In the second N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Na1+ and one N+0.33- atom. The N–N bond length is 1.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaN by Materials Project

NaN crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a square co-planar geometry to four equivalent N1- atoms. There are two shorter (2.53 Å) and two longer (2.57 Å) Na–N bond lengths. N1- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one N1- atom. The N–N bond length is 1.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaN3 by Materials Project

NaN3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to six N+0.33- atoms to form edge-sharing NaN6 octahedra. There are three shorter (2.52 Å) and three longer (2.58 Å) Na–N bond lengths. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded to three equivalent Na1+ and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NNa3N trigonal pyramids. The N–N bond length is 1.18 Å. In the second 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 1.19 Å. In the third N+0.33- site, N+0.33- is bonded to three equivalent Na1+ and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NNa3N tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaN3 by Materials Project

NaN3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent N+0.33- atoms to form a mixture of corner and face-sharing NaN12 cuboctahedra. All Na–N bond lengths are 2.33 Å. N+0.33- is bonded in a square co-planar geometry to four equivalent Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaN3 by Materials Project

NaN3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two NaN3 sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a distorted square co-planar geometry to four N+0.33- atoms. There are two shorter (2.39 Å) and two longer (2.75 Å) Na–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent Na1+ atoms. In the second N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Na1+ and one N+0.33- atom. The N–N bond length is 1.12 Å.

36 MATERIALS SCIENCE↗