Materials Data on Yb4Ge3(O3F2)3 by Materials Project
Yb4Ge3(O3F2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to two O2- and five F1- atoms to form distorted YbO2F5 pentagonal bipyramids that share a cornercorner with one YbO2F5 pentagonal bipyramid, corners with two equivalent GeO4 tetrahedra, and edges with two equivalent YbO2F5 pentagonal bipyramids. Both Yb–O bond lengths are 2.47 Å. There are a spread of Yb–F bond distances ranging from 2.14–2.31 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to five O2- and three F1- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.63 Å. There are one shorter (2.15 Å) and two longer (2.25 Å) Yb–F bond lengths. 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 two equivalent GeO6 octahedra and corners with two equivalent YbO2F5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There is one shorter (1.77 Å) and three longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- 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 39°. There is two shorter (1.88 Å) and four longer (1.92 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Yb3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Yb3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+ and two Ge4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Yb3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Yb3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Yb3+ atoms.