Materials Data on Dy29Y3O48 by Materials Project

Abstract

Dy29Y3O48 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fifth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the eighth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the ninth Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the tenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the eleventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twelfth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the thirteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fourteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fifteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the sixteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the seventeenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the eighteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the nineteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the twentieth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the twenty-first Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the twenty-second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-fifth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. There are three 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 DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. 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 corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Y–O bond lengths are 2.30 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six DyO6 octahedra and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy4 trigonal pyramids and edges with four ODy3Y trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form distorted ODy3Y trigonal pyramids that share corners with twelve ODy4 trigonal pyramids and edges with four ODy2Y2 trigonal pyramids. In the third O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy3Y trigonal pyramids. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. The O–Dy bond length is 2.30 Å. In the sixth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the seventh O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ODy3Y trigonal pyramids. In the eighth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form distorted ODy3Y trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form distorted ODy3Y trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the twelfth O2- site, O2-