Materials Data on Y(MnSn)6 by Materials Project

Abstract

YMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded to eight Sn atoms to form distorted edge-sharing YSn8 hexagonal bipyramids. There are two shorter (3.00 Å) and six longer (3.15 Å) Y–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.84 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Y, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 3.00 Å.