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DOE OSTI · 1187279

Materials Data on Ti3AlN by Materials Project

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Abstract

Ti3AlN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded in a linear geometry to four equivalent Al and two equivalent N atoms. All Ti–Al bond lengths are 2.92 Å. Both Ti–N bond lengths are 2.06 Å. Al is bonded to twelve equivalent Ti atoms to form AlTi12 cuboctahedra that share corners with twelve equivalent AlTi12 cuboctahedra, faces with six equivalent AlTi12 cuboctahedra, and faces with eight equivalent NTi6 octahedra. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent NTi6 octahedra and faces with eight equivalent AlTi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEAl-N-Ticrystal structureTi3AlN

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2020-07-16. Materials Data on Ti3AlN by Materials Project. https://doi.org/10.17188/1187279

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