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Materials Data on TlN by Materials Project

TlN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tl3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing TlN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–N bond lengths are 2.47 Å. N3- is bonded to six equivalent Tl3+ atoms to form a mixture of edge and corner-sharing NTl6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

Materials Data on TlN3 by Materials Project

TlN3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight equivalent N+0.33- atoms. All Tl–N bond lengths are 3.10 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four equivalent Tl1+ 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↗

Materials Data on TlN by Materials Project

TlN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tl3+ is bonded to four equivalent N3- atoms to form corner-sharing TlN4 tetrahedra. All Tl–N bond lengths are 2.28 Å. N3- is bonded to four equivalent Tl3+ atoms to form corner-sharing NTl4 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on TlN by Materials Project

TlN is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Tl3+ is bonded to four equivalent N3- atoms to form corner-sharing TlN4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.29 Å) Tl–N bond lengths. N3- is bonded to four equivalent Tl3+ atoms to form corner-sharing NTl4 tetrahedra.

36 MATERIALS SCIENCE↗