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DOE OSTI · 1283663

Materials Data on CaZn3 by Materials Project

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Abstract

CaZn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a linear geometry to two equivalent Zn atoms. Both Ca–Zn bond lengths are 2.44 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eight Zn atoms. There are a spread of Ca–Zn bond distances ranging from 2.87–3.44 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to two equivalent Ca and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.67 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Ca and six Zn atoms. All Zn–Zn bond lengths are 2.82 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ca and four Zn atoms. In the fourth Zn site, Zn is bonded in a linear geometry to two equivalent Ca and six equivalent Zn atoms.

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36 MATERIALS SCIENCECa-ZnCaZn3crystal structure

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2020-05-02. Materials Data on CaZn3 by Materials Project. https://doi.org/10.17188/1283663

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