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DOE OSTI · 1193170

Materials Data on CaZn11 by Materials Project

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Abstract

CaZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.29–3.43 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ca and twelve Zn atoms. There are four shorter (2.81 Å) and eight longer (2.89 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to two equivalent Ca and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnCa2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.98 Å. In the third Zn site, Zn is bonded in a distorted q6 geometry to ten Zn atoms.

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36 MATERIALS SCIENCECa-ZnCaZn11crystal structure

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2020-07-14. Materials Data on CaZn11 by Materials Project. https://doi.org/10.17188/1193170

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