Materials Data on Sm11Y5O24 by Materials Project

Abstract

Sm11Y5O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two YO6 octahedra, corners with four SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sm–O bond distances ranging from 2.35–2.37 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sm–O bond distances ranging from 2.32–2.44 Å. In the third Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Sm–O bond distances ranging from 2.35–2.37 Å. In the fourth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Sm–O bond distances ranging from 2.35–2.37 Å. In the fifth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two YO6 octahedra, corners with four SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sm–O bond distances ranging from 2.35–2.38 Å. In the sixth Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with six SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sm–O bond distances ranging from 2.33–2.43 Å. In the seventh Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five SmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Sm–O bond distances ranging from 2.32–2.43 Å. In the eighth Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sm–O bond distances ranging from 2.32–2.43 Å. In the ninth Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five SmO6 octahedra, edges with two YO6 octahedra, and edges with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sm–O bond distances ranging from 2.32–2.42 Å. In the tenth Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five SmO6 octahedra, edges with two YO6 octahedra, and edges with four SmO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sm–O bond distances ranging from 2.33–2.42 Å. In the eleventh Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, and edges with six SmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Sm–O bond distances ranging from 2.32–2.42 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six SmO6 octahedra, edges with three SmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Y–O bond distances ranging from 2.29–2.38 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four SmO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five SmO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Y–O bond distances ranging from 2.28–2.38 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four SmO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five SmO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Y–O bond distances ranging from 2.28–2.39 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five SmO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Y–O bond distances ranging from 2.28–2.37 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three SmO6 octahedra, corners with three YO6 octahedra, and edges with six SmO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Y–O bond distances ranging from 2.28–2.37 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with five OSm3Y tetrahedra, corners with seven OSmY3 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the second O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSm4 trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm3Y trigonal pyramids. In the third O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 tetrahedra that share corners with two OSm3Y tetrahedra, corners with ten OSm3Y trigonal pyramids, and edges with four OSm2Y2 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSmY3 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the fifth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with four OSm3Y tetrahedra, corners with eight OSm3Y trigonal pyramids, and edges with four OSm2Y2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, and edges with four OSm2Y2 tetrahedra. In the seventh O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with five OSm3Y tetrahedra, corners with seven OSm2Y2 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the eighth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with four OSm3Y tetrahedra, corners with eight OSm3Y trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm2Y2 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 tetrahedra that share corners with five OSm3Y tetrahedra, corners with seven OSm2Y2 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the tenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with four OSm3Y tetrahedra, corners with eight OSm3Y trigonal pyramids, and edges with four OSm2Y2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm2Y2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSmY3 trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm2Y2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSm4 trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm3Y trigonal pyramids. In the fifteenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm3Y trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form distorted OSm2Y2 trigonal pyramids that share corners with three OSm2Y2 tetrahedra, corners with nine OSm2Y2 trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Sm3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OSm2Y2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with three OSm2Y2 tetrahedra, corners with nine OSm2Y2 trigonal pyramids, an edgeedge with one OSm2Y2 tetrahedra, and edges with three OSm4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with three OSm2Y2 tetrahedra, corners with nine OSm2Y2 trigonal pyramids, edges with two OSm3Y tetrahedra, and edges with two OSm3Y trigonal pyramids. In the twentieth O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y tetrahedra that share corners with five OSm3Y tetrahedra, corners with seven OSm4 trigonal pyramids, and edges with four OSm2Y2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form distorted OSmY3 trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, edges with two OSm2Y2 tetrahedra, and edges with two OSm2Y2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 trigonal pyramids that share corners with five OSm3Y tetrahedra, corners with seven OSm2Y2 trigonal pyramids, and edges with four OSm3Y trigonal pyramids. In the twenty-third O2- site, O2- is bonded to three Sm3+ and one Y3+ atom to form distorted OSm3Y trigonal pyramids that share corners with two OSm3Y tetrahedra, corners with ten OSm2Y2 trigonal pyramids, edges with three OSm2Y2 tetrahedra, and an edgeedge with one OSm4 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded to four Sm3+ atoms to form distorted OSm4 trigonal pyr