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DOE OSTI · 1738682

Materials Data on ThTi3 by Materials Project

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Abstract

ThTi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a distorted body-centered cubic geometry to twelve Ti atoms. There are eight shorter (2.98 Å) and four longer (3.34 Å) Th–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Ti atoms. All Ti–Ti bond lengths are 2.98 Å. In the second Ti site, Ti is bonded to four equivalent Th and eight equivalent Ti atoms to form a mixture of distorted edge, face, and corner-sharing TiTh4Ti8 cuboctahedra.

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36 MATERIALS SCIENCEcrystal structureTh-TiThTi3

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2020-05-02. Materials Data on ThTi3 by Materials Project. https://doi.org/10.17188/1738682

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