Materials Data on GdWBrO4 by Materials Project

Abstract

GdWO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.79 Å. There are a spread of Gd–Br bond distances ranging from 2.94–2.96 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Gd–O bond distances ranging from 2.32–2.52 Å. The Gd–Br bond length is 3.03 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 Gd3+, one W6+, and three equivalent Br1- atoms. There are a spread of O–Br bond distances ranging from 3.39–3.67 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Gd3+, one W6+, and one Br1- atom. The O–Br bond length is 3.20 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+, one W6+, and two equivalent Br1- atoms. There are one shorter (3.43 Å) and one longer (3.46 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+, one W6+, and two equivalent Br1- atoms. There are one shorter (3.35 Å) and one longer (3.50 Å) O–Br bond lengths. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+, one W6+, and one Br1- atom. The O–Br bond length is 3.17 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ 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 Gd3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Gd3+ and nine O2- atoms.