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DOE OSTI · 1337312

Materials Data on Ti3ZnN by Materials Project

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Abstract

Ti3ZnN 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 distorted L-shaped geometry to three equivalent Zn and two equivalent N atoms. There are two shorter (2.71 Å) and one longer (2.76 Å) Ti–Zn bond lengths. Both Ti–N bond lengths are 2.07 Å. In the second Ti site, Ti is bonded in a distorted bent 150 degrees geometry to two equivalent Zn and two equivalent N atoms. Both Ti–Zn bond lengths are 2.71 Å. Both Ti–N bond lengths are 2.13 Å. Zn is bonded in a 8-coordinate geometry to eight Ti atoms. 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 22°.

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36 MATERIALS SCIENCEcrystal structureN-Ti-ZnTi3ZnN

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2020-07-22. Materials Data on Ti3ZnN by Materials Project. https://doi.org/10.17188/1337312

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