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DOE OSTI · 1728198

Materials Data on MnZn13 by Materials Project

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Abstract

MnZn13 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn is bonded to twelve Zn atoms to form MnZn12 cuboctahedra that share corners with two equivalent MnZn12 cuboctahedra and faces with two equivalent ZnMn2Zn10 cuboctahedra. There are a spread of Mn–Zn bond distances ranging from 2.59–2.63 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to one Mn and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.87 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to one Mn and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.92 Å. In the third Zn site, Zn is bonded to two equivalent Mn and ten Zn atoms to form distorted ZnMn2Zn10 cuboctahedra that share corners with two equivalent ZnMn2Zn10 cuboctahedra and faces with two equivalent MnZn12 cuboctahedra. Both Zn–Zn bond lengths are 2.76 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. There are one shorter (2.57 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to one Mn and ten Zn atoms.

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36 MATERIALS SCIENCEcrystal structureMn-ZnMnZn13

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2020-05-02. Materials Data on MnZn13 by Materials Project. https://doi.org/10.17188/1728198

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