Materials Data on Na2Yb2B2TeO10 by Materials Project

Abstract

Na2Yb2B2TeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.99 Å. Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with three equivalent YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Yb–O bond distances ranging from 2.32–2.53 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Te–O bond distances ranging from 1.91–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Yb3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Yb3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Yb3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Yb3+, and one Te6+ atom.