Materials Data on YbGeBiO5 by Materials Project

Abstract

YbBiGeO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one BiO5 square pyramid, corners with five equivalent GeO4 tetrahedra, edges with three equivalent YbO7 pentagonal bipyramids, and edges with two equivalent BiO5 square pyramids. There are a spread of Yb–O bond distances ranging from 2.33–2.52 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five equivalent YbO7 pentagonal bipyramids and corners with three equivalent BiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with three equivalent GeO4 tetrahedra, edges with two equivalent YbO7 pentagonal bipyramids, and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ge4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Ge4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Bi3+ atoms to form edge-sharing OYb2Bi2 tetrahedra.