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DOE OSTI · 1662733

Materials Data on Cr3AsC by Materials Project

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Abstract

Cr3CAs crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded in a 2-coordinate geometry to two equivalent C4- and three equivalent As3- atoms. Both Cr–C bond lengths are 1.99 Å. All Cr–As bond lengths are 2.54 Å. In the second Cr+2.33+ site, Cr+2.33+ is bonded in a distorted bent 150 degrees geometry to two equivalent C4- and two equivalent As3- atoms. Both Cr–C bond lengths are 1.91 Å. Both Cr–As bond lengths are 2.52 Å. C4- is bonded to six Cr+2.33+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 24°. As3- is bonded in a 8-coordinate geometry to eight Cr+2.33+ atoms.

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36 MATERIALS SCIENCEAs-C-CrCr3AsCcrystal structure

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2020-07-15. Materials Data on Cr3AsC by Materials Project. https://doi.org/10.17188/1662733

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