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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y(MnSn)6 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMnSn2 by Materials Project

YMnSn2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.10–3.35 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.05–3.32 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.89 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are four shorter (2.82 Å) and two longer (2.87 Å) Mn–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Y and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to six Y, two equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.93 Å. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Y and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Y and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Y, three Mn, and one Sn atom. The Sn–Sn bond length is 2.91 Å.

36 MATERIALS SCIENCE↗