Materials Data on RbB3Te2O9 by Materials Project

Abstract

RbB3Te2O9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.54 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.97–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one B3+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one B3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one B3+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one B3+ atom.