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DOE OSTI · 1355467

Materials Data on Ti2GaN by Materials Project

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Abstract

Ti2GaN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Ga and three equivalent N atoms. All Ti–Ga bond lengths are 2.78 Å. All Ti–N bond lengths are 2.09 Å. Ga is bonded to six equivalent Ti atoms to form distorted GaTi6 cuboctahedra that share corners with six equivalent NTi6 octahedra, edges with six equivalent GaTi6 cuboctahedra, and edges with six equivalent NTi6 octahedra. The corner-sharing octahedral tilt angles are 18°. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent GaTi6 cuboctahedra, edges with six equivalent GaTi6 cuboctahedra, and edges with six equivalent NTi6 octahedra.

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36 MATERIALS SCIENCEcrystal structureGa-N-TiTi2GaN

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2020-07-16. Materials Data on Ti2GaN by Materials Project. https://doi.org/10.17188/1355467

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