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DOE OSTI · 1205239

Materials Data on YZn12 by Materials Project

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Abstract

YZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twenty Zn atoms. There are a spread of Y–Zn bond distances ranging from 3.16–3.41 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted q6 geometry to two equivalent Y and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.88 Å. In the second Zn site, Zn is bonded to two equivalent Y and ten Zn atoms to form a mixture of edge, face, and corner-sharing ZnY2Zn10 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Y and nine Zn atoms. The Zn–Zn bond length is 2.59 Å.

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36 MATERIALS SCIENCEcrystal structureY-ZnYZn12

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2020-07-16. Materials Data on YZn12 by Materials Project. https://doi.org/10.17188/1205239

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