Materials Data on Y5Tm11O24 by Materials Project

Abstract

Tm11Y5O24 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two YO6 octahedra, corners with four TmO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. 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 corners with three TmO6 octahedra, corners with three YO6 octahedra, edges with two 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 2.22–2.32 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two YO6 octahedra, corners with four TmO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 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 YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.31 Å. In the fifth 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 YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the sixth 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 two YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the seventh 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 YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six TmO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five TmO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.29 Å) and three 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 two equivalent YO6 octahedra, corners with four TmO6 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 2.25–2.35 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five TmO6 octahedra, and edges with six TmO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.29 Å) and four longer (2.30 Å) Y–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OYTm3 trigonal pyramids. In the second O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing OY2Tm2 trigonal pyramids. In the third O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OYTm3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with twelve OYTm3 trigonal pyramids and edges with four OY2Tm2 trigonal pyramids. In the fifth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OYTm3 trigonal pyramids. In the sixth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share corners with twelve OY2Tm2 trigonal pyramids and edges with four OYTm3 trigonal pyramids. In the seventh O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share corners with twelve OY2Tm2 trigonal pyramids and edges with four OYTm3 trigonal pyramids. In the eighth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OYTm3 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing OY2Tm2 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing OYTm3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share corners with twelve OYTm3 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 a mixture of distorted corner and edge-sharing OYTm3 trigonal pyramids.