Materials Data on Gd5(AsO6)2 by Materials Project

Abstract

Gd5(AsO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded to seven O atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent GdO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one GdO6 octahedra, edges with two equivalent AsO6 octahedra, and edges with six GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Gd–O bond distances ranging from 2.32–2.44 Å. In the second Gd site, Gd is bonded to seven O atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent GdO6 octahedra, corners with two equivalent AsO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent AsO6 octahedra, and edges with six GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Gd–O bond distances ranging from 2.33–2.45 Å. In the third Gd site, Gd is bonded to six O atoms to form GdO6 octahedra that share corners with four equivalent AsO6 octahedra, corners with eight GdO7 pentagonal bipyramids, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.35 Å) and two longer (2.42 Å) Gd–O bond lengths. As is bonded to six O atoms to form AsO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, edges with two equivalent AsO6 octahedra, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of As–O bond distances ranging from 1.89–2.01 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Gd and two equivalent As atoms. In the second O site, O is bonded to three Gd and one As atom to form distorted OGd3As tetrahedra that share corners with ten OGd4 tetrahedra, a cornercorner with one OGd2As2 trigonal pyramid, edges with three OGd4 tetrahedra, and edges with two equivalent OGd2As2 trigonal pyramids. In the third O site, O is bonded to four Gd atoms to form OGd4 tetrahedra that share corners with ten OGd4 tetrahedra, corners with three equivalent OGd2As2 trigonal pyramids, and edges with four OGd4 tetrahedra. In the fourth O site, O is bonded to two Gd and two equivalent As atoms to form distorted OGd2As2 trigonal pyramids that share corners with eight OGd4 tetrahedra, edges with four equivalent OGd3As tetrahedra, and an edgeedge with one OGd2As2 trigonal pyramid.