Materials Data on Yb2TeO6 by Materials Project

Yb2TeO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.58 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.82 Å. In the third Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.66 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.20–2.73 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a distorted octahedral geometry to six O2- atoms. All Te–O bond lengths are 1.95 Å. In the second Te6+ site, Te6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.39 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Yb3+ and one Te6+ atom. In the second O2- site, O2- is bonded to three Yb3+ and one Te6+ atom to form distorted corner-sharing OYb3Te tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Te6+, and one O2- atom. The O–O bond length is 1.42 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Te6+, and one O2- atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Te6+ atom.