Materials Data on Ta2TiN3 by Materials Project
TiTa2N3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ti3+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Ti–N bond lengths are 2.63 Å. Ta3+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner, edge, and face-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.11 Å. N3- is bonded to two equivalent Ti3+ and four equivalent Ta3+ atoms to form a mixture of distorted corner, edge, and face-sharing NTa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
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