Materials Data on ZrMn6GaSn5 by Materials Project

Abstract

ZrMn6GaSn5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Zr is bonded to three equivalent Ga and five Sn atoms to form distorted ZrGa3Sn5 hexagonal bipyramids that share corners with three equivalent GaZr3Mn6Sn3 cuboctahedra, corners with three equivalent SnZr3Mn6Ga3 cuboctahedra, edges with three equivalent GaZr3Mn6Sn3 cuboctahedra, edges with three equivalent SnZr3Mn6Ga3 cuboctahedra, and edges with six equivalent ZrGa3Sn5 hexagonal bipyramids. All Zr–Ga bond lengths are 3.09 Å. There are two shorter (2.92 Å) and three longer (3.09 Å) Zr–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to one Ga and five Sn atoms. The Mn–Ga bond length is 2.64 Å. There are a spread of Mn–Sn bond distances ranging from 2.67–2.78 Å. Ga is bonded to three equivalent Zr, six equivalent Mn, and three equivalent Sn atoms to form distorted GaZr3Mn6Sn3 cuboctahedra that share corners with three equivalent SnZr3Mn6Ga3 cuboctahedra, corners with three equivalent ZrGa3Sn5 hexagonal bipyramids, edges with six equivalent GaZr3Mn6Sn3 cuboctahedra, edges with three equivalent ZrGa3Sn5 hexagonal bipyramids, and faces with three equivalent SnZr3Mn6Ga3 cuboctahedra. All Ga–Sn bond lengths are 3.09 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to one Zr and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the fourth Sn site, Sn is bonded to three equivalent Zr, six equivalent Mn, and three equivalent Ga atoms to form distorted SnZr3Mn6Ga3 cuboctahedra that share corners with three equivalent GaZr3Mn6Sn3 cuboctahedra, corners with three equivalent ZrGa3Sn5 hexagonal bipyramids, edges with six equivalent SnZr3Mn6Ga3 cuboctahedra, edges with three equivalent ZrGa3Sn5 hexagonal bipyramids, and faces with three equivalent GaZr3Mn6Sn3 cuboctahedra.