Materials Data on Yb2TiO5 by Materials Project

Abstract

Yb2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 hexagonal pyramids that share corners with three equivalent TiO5 trigonal bipyramids, edges with two equivalent YbO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.32–2.55 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.38 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three equivalent YbO7 hexagonal pyramids, corners with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent YbO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.77–1.96 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with eight OYb4 tetrahedra and edges with three OYb3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form OYb3Ti tetrahedra that share corners with eight OYb4 tetrahedra and edges with two equivalent OYb3Ti tetrahedra.