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DOE OSTI · 1337303

Materials Data on Ti2ZnN by Materials Project

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Abstract

Ti2ZnN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a rectangular see-saw-like geometry to one Zn and four equivalent N atoms. The Ti–Zn bond length is 2.80 Å. There are two shorter (2.08 Å) and two longer (2.11 Å) Ti–N bond lengths. In the second Ti site, Ti is bonded in an L-shaped geometry to six equivalent Zn and two equivalent N atoms. There are four shorter (2.83 Å) and two longer (2.94 Å) Ti–Zn bond lengths. Both Ti–N bond lengths are 2.07 Å. Zn is bonded in a 11-coordinate geometry to seven Ti and four equivalent Zn atoms. There are two shorter (2.50 Å) and two longer (2.99 Å) Zn–Zn bond lengths. N is bonded to six Ti atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 10°.

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36 MATERIALS SCIENCEcrystal structureN-Ti-ZnTi2ZnN

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2020-07-23. Materials Data on Ti2ZnN by Materials Project. https://doi.org/10.17188/1337303

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