Materials Data on Yb2Te5O13 by Materials Project

Abstract

Yb2Te5O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Yb2Te5O13 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.85 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 2.30–2.70 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.02 Å. In the second Te4+ site, Te4+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.11 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.62 Å. In the fourth Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.18 Å. In the fifth Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.96 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Yb3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Te4+ atom.