DOE OSTI2020
YSbO3 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 six shorter (2.38 Å) and one longer (2.62 Å) Y–O bond lengths. 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 2.32–2.52 Å. Sb3+ is bonded to five O2- atoms to form corner-sharing SbO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 2.20–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Sb3+ atoms to form distorted OYSb3 trigonal pyramids that share corners with nine OYSb3 tetrahedra, corners with three equivalent OYSb3 trigonal pyramids, and edges with three equivalent OY3Sb tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Sb3+ atoms to form distorted OYSb3 tetrahedra that share corners with six equivalent OY3Sb tetrahedra, corners with six equivalent OYSb3 trigonal pyramids, and edges with three equivalent OY3Sb tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Sb3+ atom to form OY3Sb tetrahedra that share corners with ten OY3Sb tetrahedra, corners with four equivalent OYSb3 trigonal pyramids, and edges with four OYSb3 tetrahedra. In the fourth O2- site, O2- is bonded to three Y3+ and one Sb3+ atom to form OY3Sb tetrahedra that share corners with twelve OYSb3 tetrahedra, edges with three equivalent OY3Sb tetrahedra, and edges with two equivalent OYSb3 trigonal pyramids.