Materials Data on Zr2TaN3 by Materials Project
Zr2TaN3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner, edge, and face-sharing ZrN6 pentagonal pyramids. All Zr–N bond lengths are 2.19 Å. Ta5+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Ta–N bond lengths are 2.70 Å. N3- is bonded to four equivalent Zr2+ and two equivalent Ta5+ atoms to form a mixture of distorted corner, edge, and face-sharing NZr4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
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