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DOE OSTI · 1191431

Materials Data on TiCr2 by Materials Project

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Abstract

TiCr2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ti and twelve Cr atoms. There are three shorter (2.97 Å) and one longer (2.98 Å) Ti–Ti bond lengths. There are three shorter (2.81 Å) and nine longer (2.86 Å) Ti–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Ti and six equivalent Cr atoms to form a mixture of edge, corner, and face-sharing CrTi6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.44 Å. In the second Cr site, Cr is bonded to six equivalent Ti and six Cr atoms to form a mixture of edge, corner, and face-sharing CrTi6Cr6 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.49 Å) Cr–Cr bond lengths.

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36 MATERIALS SCIENCECr-Ticrystal structureTiCr2

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2020-07-16. Materials Data on TiCr2 by Materials Project. https://doi.org/10.17188/1191431

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