Materials Data on Y7TmO12 by Materials Project

Abstract

TmY7O12 is Spinel-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with six YO6 octahedra and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Tm–O bond distances ranging from 2.24–2.32 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Y–O bond distances ranging from 2.29–2.31 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.26–2.34 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Tm trigonal pyramids. In the second O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Tm trigonal pyramids. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3Tm trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Tm trigonal pyramids. In the sixth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Tm trigonal pyramids.