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DOE OSTI · 1319488

Materials Data on Ti(ZnN)2 by Materials Project

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Abstract

Ti(ZnN)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti2+ is bonded in a T-shaped geometry to three N3- atoms. There are a spread of Ti–N bond distances ranging from 1.90–2.07 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing ZnN5 square pyramids. There are a spread of Zn–N bond distances ranging from 2.13–2.54 Å. In the second Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 2.12–2.19 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ti2+ and five Zn2+ atoms to form a mixture of distorted corner and edge-sharing NTiZn5 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. In the second N3- site, N3- is bonded to two equivalent Ti2+ and four Zn2+ atoms to form a mixture of distorted corner and edge-sharing NTi2Zn4 octahedra. The corner-sharing octahedra tilt angles range from 7–19°.

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36 MATERIALS SCIENCEcrystal structureN-Ti-ZnTi(ZnN)2

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2020-07-20. Materials Data on Ti(ZnN)2 by Materials Project. https://doi.org/10.17188/1319488

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