Materials Data on ErWBrO4 by Materials Project

Abstract

ErWO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.44 Å. There are two shorter (2.90 Å) and one longer (2.91 Å) Er–Br bond lengths. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Er–O bond distances ranging from 2.24–2.41 Å. The Er–Br bond length is 3.04 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.86 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one W6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Er3+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two Er3+ atoms.