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DOE OSTI · 1694523

Materials Data on CrI3 by Materials Project

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Abstract

CrI3 is Chromium trichloride structured and crystallizes in the trigonal P3_112 space group. The structure is two-dimensional and consists of three CrI3 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six I1- atoms to form edge-sharing CrI6 octahedra. There are four shorter (2.74 Å) and two longer (2.75 Å) Cr–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms.

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36 MATERIALS SCIENCECr-ICrI3crystal structure

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2020-04-30. Materials Data on CrI3 by Materials Project. https://doi.org/10.17188/1694523

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