Materials Data on YbMoBrO4 by Materials Project

Abstract

Yb2Mo2O8BrBr crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one bromine molecule and one Yb2Mo2O8Br framework. In the Yb2Mo2O8Br framework, there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five O2- and one Br1- atom. There are a spread of Yb–O bond distances ranging from 2.26–2.53 Å. The Yb–Br bond length is 2.96 Å. In the second 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 2.28–2.74 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Mo6+, and one Br1- atom. The O–Br bond length is 2.61 Å. In the second O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Yb3+ and one Mo6+ atom. Br1- is bonded in a 2-coordinate geometry to one Yb3+ and one O2- atom.