Materials Data on Yb2Te5O13 by Materials Project

Abstract

Yb2Te5O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one TeO4 tetrahedra, and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of Yb–O bond distances ranging from 2.28–2.40 Å. In the second Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO6 octahedra, corners with two equivalent TeO4 tetrahedra, an edgeedge with one YbO6 octahedra, and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Yb–O bond distances ranging from 2.26–2.54 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 1.87–1.97 Å. In the second Te4+ site, Te4+ is bonded to four O2- atoms to form TeO4 tetrahedra that share a cornercorner with one YbO6 octahedra and corners with two equivalent YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Te–O bond distances ranging from 1.84–1.89 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.84–2.87 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.54 Å. In the fifth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.99 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 3-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 one Yb3+ and two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond 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 bent 150 degrees geometry to 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 distorted trigonal planar geometry to two Yb3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Te4+ atom.