Materials Data on ZrTa2N3 by Materials Project
ZrTa2N3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr2+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Zr–N bond lengths are 2.64 Å. Ta+3.50+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge, face, and corner-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.13 Å. N3- is bonded to two equivalent Zr2+ and four equivalent Ta+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing NZr2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
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