DOE OSTI2020
YSnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.66 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.55 Å. Sn3+ is bonded to five O2- atoms to form corner-sharing SnO5 trigonal bipyramids. There are four shorter (2.17 Å) and one longer (2.19 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Sn3+ atoms to form distorted OYSn3 trigonal pyramids that share corners with six equivalent OY3Sn tetrahedra, corners with six OYSn3 trigonal pyramids, and edges with three equivalent OY3Sn tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Sn3+ atoms to form distorted OYSn3 trigonal pyramids that share corners with six equivalent OY3Sn tetrahedra, corners with six equivalent OYSn3 trigonal pyramids, and edges with three equivalent OY3Sn tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Sn3+ atom to form OY3Sn tetrahedra that share corners with ten OY3Sn tetrahedra, corners with four equivalent OYSn3 trigonal pyramids, edges with three equivalent OY3Sn tetrahedra, and an edgeedge with one OYSn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Sn3+ atom to form OY3Sn tetrahedra that share corners with ten OY3Sn tetrahedra, corners with two equivalent OYSn3 trigonal pyramids, edges with three equivalent OY3Sn tetrahedra, and edges with two equivalent OYSn3 trigonal pyramids.