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DOE OSTI · 1710029

Materials Data on Ti2AsP by Materials Project

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Abstract

Ti2AsP is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to three equivalent As3- and three equivalent P3- atoms to form a mixture of corner, edge, and face-sharing TiAs3P3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. All Ti–As bond lengths are 2.54 Å. All Ti–P bond lengths are 2.56 Å. As3- is bonded to six equivalent Ti3+ atoms to form AsTi6 octahedra that share corners with six equivalent PTi6 pentagonal pyramids, edges with six equivalent AsTi6 octahedra, and edges with six equivalent PTi6 pentagonal pyramids. P3- is bonded to six equivalent Ti3+ atoms to form distorted PTi6 pentagonal pyramids that share corners with six equivalent AsTi6 octahedra, edges with six equivalent AsTi6 octahedra, and edges with six equivalent PTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°.

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36 MATERIALS SCIENCEAs-P-Ticrystal structureTi2AsP

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2020-05-02. Materials Data on Ti2AsP by Materials Project. https://doi.org/10.17188/1710029

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