DOE OSTI2020
Zr2Mn12GaSn11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, 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. There are one shorter (3.10 Å) and two longer (3.11 Å) Zr–Ga bond lengths. There are a spread of Zr–Sn bond distances ranging from 2.92–3.11 Å. In the second Zr site, Zr is bonded to eight Sn atoms to form edge-sharing ZrSn8 hexagonal bipyramids. There are a spread of Zr–Sn bond distances ranging from 2.95–3.11 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to one Ga and five Sn atoms. The Mn–Ga bond length is 2.63 Å. There are a spread of Mn–Sn bond distances ranging from 2.67–2.80 Å. In the second 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 2.71–2.78 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to one Ga and five Sn atoms. The Mn–Ga bond length is 2.63 Å. There are a spread of Mn–Sn bond distances ranging from 2.67–2.80 Å. In the fourth 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 2.71–2.79 Å. Ga is bonded to three equivalent Zr, six 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. There are one shorter (3.10 Å) and two longer (3.11 Å) Ga–Sn bond lengths. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Mn atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Zr and six Mn atoms. In the fourth Sn site, Sn is bonded to three equivalent Zr, six 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. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Zr and six Mn atoms. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to one Zr and six Mn atoms. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to one Zr and six Mn atoms.