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DOE OSTI · 1202656

Materials Data on Ca2AsI by Materials Project

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Abstract

Ca2AsI is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent As3- and three equivalent I1- atoms to form a mixture of edge and corner-sharing CaAs3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–As bond lengths are 2.93 Å. All Ca–I bond lengths are 3.43 Å. As3- is bonded to six equivalent Ca2+ atoms to form AsCa6 octahedra that share corners with six equivalent ICa6 octahedra, edges with six equivalent AsCa6 octahedra, and edges with six equivalent ICa6 octahedra. The corner-sharing octahedral tilt angles are 12°. I1- is bonded to six equivalent Ca2+ atoms to form ICa6 octahedra that share corners with six equivalent AsCa6 octahedra, edges with six equivalent AsCa6 octahedra, and edges with six equivalent ICa6 octahedra. The corner-sharing octahedral tilt angles are 12°.

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36 MATERIALS SCIENCEAs-Ca-ICa2AsIcrystal structure

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2020-07-15. Materials Data on Ca2AsI by Materials Project. https://doi.org/10.17188/1202656

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