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DOE OSTI · 1197424

Materials Data on Cr3AsN by Materials Project

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Abstract

Cr3AsN crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted bent 150 degrees geometry to two equivalent As3- and two equivalent N3- atoms. Both Cr–As bond lengths are 2.42 Å. Both Cr–N bond lengths are 1.95 Å. In the second Cr2+ site, Cr2+ is bonded in a linear geometry to four equivalent As3- and two equivalent N3- atoms. All Cr–As bond lengths are 2.67 Å. Both Cr–N bond lengths are 1.98 Å. As3- is bonded in a 12-coordinate geometry to eight Cr2+ atoms. N3- is bonded to six Cr2+ atoms to form corner-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°.

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36 MATERIALS SCIENCEAs-Cr-NCr3AsNcrystal structure

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2020-07-16. Materials Data on Cr3AsN by Materials Project. https://doi.org/10.17188/1197424

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