Materials Data on Gd5Y3O12 by Materials Project

Abstract

Gd5Y3O12 is Spinel-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four GdO6 octahedra, edges with two equivalent GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Gd–O bond distances ranging from 2.31–2.38 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.30–2.37 Å. In the third Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four GdO6 octahedra, edges with two equivalent GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Gd–O bond distances ranging from 2.30–2.39 Å. In the fourth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Gd–O bond distances ranging from 2.30–2.38 Å. In the fifth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four GdO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Gd–O bond distances ranging from 2.30–2.38 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five GdO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five GdO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are five shorter (2.31 Å) and one longer (2.32 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four GdO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Y–O bond distances ranging from 2.28–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the second O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form distorted OGd3Y trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGd3Y trigonal pyramids. In the third O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the fifth O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form distorted OGd3Y trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGd3Y trigonal pyramids. In the sixth O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form distorted OGd3Y trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGd3Y trigonal pyramids.