Materials Data on ZrMn6(GaSn2)2 by Materials Project

Abstract

ZrMn6(GaSn2)2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to two equivalent Ga and six equivalent Sn atoms to form edge-sharing ZrGa2Sn6 hexagonal bipyramids. Both Zr–Ga bond lengths are 2.80 Å. All Zr–Sn bond lengths are 3.07 Å. Mn is bonded in a 12-coordinate geometry to two equivalent Ga and four Sn atoms. Both Mn–Ga bond lengths are 2.71 Å. There are two shorter (2.71 Å) and two longer (2.73 Å) Mn–Sn bond lengths. Ga is bonded to one Zr and six equivalent Mn atoms to form corner-sharing GaZrMn6 hexagonal pyramids. There are two 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 Zr and six equivalent Mn atoms.