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DOE OSTI · 1750072

Materials Data on PrMgSe3 by Materials Project

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Abstract

MgPrSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six Se2- atoms to form distorted MgSe6 octahedra that share corners with eight equivalent PrSe4 tetrahedra and edges with three equivalent MgSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.66–3.08 Å. Pr4+ is bonded to four Se2- atoms to form PrSe4 tetrahedra that share corners with eight equivalent MgSe6 octahedra and an edgeedge with one PrSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–78°. There are a spread of Pr–Se bond distances ranging from 2.83–2.86 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Pr4+ atom. In the second Se2- site, Se2- is bonded to two equivalent Mg2+ and two equivalent Pr4+ atoms to form distorted edge-sharing SePr2Mg2 tetrahedra.

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36 MATERIALS SCIENCEcrystal structureMg-Pr-SePrMgSe3

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2020-04-29. Materials Data on PrMgSe3 by Materials Project. https://doi.org/10.17188/1750072

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