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DOE OSTI · 1205235

Materials Data on TiZn2 by Materials Project

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Abstract

Zn2Ti 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 Zn atoms. There are one shorter (2.99 Å) and three longer (3.13 Å) Ti–Ti bond lengths. There are a spread of Ti–Zn bond distances ranging from 2.95–2.99 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Ti and six equivalent Zn atoms to form a mixture of edge, face, and corner-sharing ZnTi6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.54 Å. In the second Zn site, Zn is bonded to six equivalent Ti and six Zn atoms to form a mixture of edge, face, and corner-sharing ZnTi6Zn6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.62 Å) Zn–Zn bond lengths.

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36 MATERIALS SCIENCEcrystal structureTi-ZnTiZn2

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2020-07-16. Materials Data on TiZn2 by Materials Project. https://doi.org/10.17188/1205235

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