Materials Data on Yb2Cu(GeO3)4 by Materials Project

Abstract

CuYb2Ge4O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with six GeO4 tetrahedra, edges with two equivalent YbO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.31–2.52 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent YbO7 pentagonal bipyramids and corners with two equivalent GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent GeO4 tetrahedra, and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.72–1.81 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Yb3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cu2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Cu2+, and one Ge4+ atom.