Materials Data on YMgSe3 by Materials Project
MgYSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to four Se+1.67- atoms. There are two shorter (2.62 Å) and two longer (2.64 Å) Mg–Se bond lengths. Y3+ is bonded to six Se+1.67- atoms to form a mixture of distorted edge and face-sharing YSe6 pentagonal pyramids. There are a spread of Y–Se bond distances ranging from 2.77–2.99 Å. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Y3+ atoms. In the second Se+1.67- site, Se+1.67- is bonded to two equivalent Mg2+ and two equivalent Y3+ atoms to form edge-sharing SeY2Mg2 trigonal pyramids.
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