Materials Data on Yb4(GeO5)3 by Materials Project

Abstract

Yb4(GeO5)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.23–2.50 Å. In the second Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent GeO4 tetrahedra, and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.14–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.89 Å) and four longer (1.94 Å) Ge–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Yb and two Ge atoms. In the second O site, O is bonded to two equivalent Yb and two equivalent Ge atoms to form distorted corner-sharing OYb2Ge2 tetrahedra. In the third O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a trigonal planar geometry to three Yb atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to two equivalent Yb and one O atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Yb and one Ge atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Yb and one Ge atom.