Materials Data on YTmO3 by Materials Project

Abstract

TmYO3 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Tm–O bond distances ranging from 2.23–2.32 Å. In the fourth Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four TmO6 octahedra, edges with two equivalent TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.23–2.31 Å. In the fifth Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four TmO6 octahedra, edges with two YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are four shorter (2.29 Å) and two longer (2.30 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 three TmO6 octahedra, corners with three YO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.25–2.35 Å. In the third 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 TmO6 octahedra, edges with two equivalent TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. 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 two equivalent TmO6 octahedra, corners with four YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four TmO6 octahedra, edges with two YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are four shorter (2.29 Å) and two longer (2.30 Å) Y–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids. In the second O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the third O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with two equivalent OY3Tm tetrahedra, corners with ten OY2Tm2 trigonal pyramids, and edges with four OY3Tm trigonal pyramids. In the fourth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm tetrahedra that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with twelve OY3Tm trigonal pyramids and edges with four OY2Tm2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OY2Tm2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with twelve OY3Tm trigonal pyramids, edges with two equivalent OY3Tm tetrahedra, and edges with two OY2Tm2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids. In the ninth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with two equivalent OY3Tm tetrahedra, corners with ten OY2Tm2 trigonal pyramids, and edges with four OY3Tm trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with two equivalent OY3Tm tetrahedra, corners with ten OY2Tm2 trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids.