Materials Data on Gd2W2O9 by Materials Project

Abstract

Gd2W2O9 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 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.62 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.39–2.72 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.84–2.17 Å. In the second W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of W–O bond distances ranging from 1.84–1.94 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two W6+ atoms. In the third O2- site, O2- is bonded to three Gd3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OGd3W trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two W6+ atoms. 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 to three Gd3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OGd3W tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one W6+ atom.