Materials Data on TbWBrO4 by Materials Project

Abstract

TbWO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 4-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.88 Å. There are one shorter (2.92 Å) and two longer (2.94 Å) Tb–Br bond lengths. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Tb–O bond distances ranging from 2.29–2.48 Å. The Tb–Br bond length is 3.02 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 1.80–1.84 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 1.79–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tb3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one W6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Tb3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tb3+ atoms.