Materials Data on DyYMn2O6 by Materials Project

Abstract

DyYMn2O6 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with three equivalent DyO7 pentagonal bipyramids, edges with three equivalent YO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.29–2.44 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six YO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.30–2.34 Å. In the third Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with three equivalent DyO7 pentagonal bipyramids, edges with three equivalent YO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.30–2.34 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with three equivalent DyO7 pentagonal bipyramids, edges with three equivalent YO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.45 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with three equivalent DyO7 pentagonal bipyramids, edges with three equivalent YO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.46 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six DyO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.45 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with two DyO7 pentagonal bipyramids, corners with six equivalent MnO5 trigonal bipyramids, an edgeedge with one DyO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.10 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one DyO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, corners with six equivalent MnO5 trigonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and edges with two DyO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.10 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+, two Y3+, and one Mn3+ atom to form distorted ODyY2Mn tetrahedra that share corners with ten ODyY2Mn tetrahedra, corners with four OYMn3 trigonal pyramids, edges with three equivalent ODyY2Mn tetrahedra, and an edgeedge with one ODyMn3 trigonal pyramid. In the second O2- site, O2- is bonded to two Dy3+, one Y3+, and one Mn3+ atom to form distorted ODy2YMn tetrahedra that share corners with ten ODy2YMn tetrahedra, corners with four OYMn3 trigonal pyramids, edges with three equivalent ODy2YMn tetrahedra, and an edgeedge with one ODyMn3 trigonal pyramid. In the third O2- site, O2- is bonded to one Dy3+, two Y3+, and one Mn3+ atom to form ODyY2Mn tetrahedra that share corners with ten ODyY2Mn tetrahedra, corners with two ODyMn3 trigonal pyramids, edges with three equivalent ODyY2Mn tetrahedra, and edges with two OYMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Dy3+, one Y3+, and one Mn3+ atom to form ODy2YMn tetrahedra that share corners with ten ODyY2Mn tetrahedra, corners with two ODyMn3 trigonal pyramids, edges with three equivalent ODy2YMn tetrahedra, and edges with two OYMn3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Dy3+ and three equivalent Mn3+ atoms to form ODyMn3 trigonal pyramids that share corners with six ODyY2Mn tetrahedra, corners with six ODyMn3 trigonal pyramids, and edges with three equivalent ODyY2Mn tetrahedra. In the sixth O2- site, O2- is bonded to one Dy3+ and three equivalent Mn3+ atoms to form ODyMn3 trigonal pyramids that share corners with six ODyY2Mn tetrahedra, corners with six OYMn3 trigonal pyramids, and edges with three equivalent ODy2YMn tetrahedra. In the seventh O2- site, O2- is bonded to one Y3+ and three equivalent Mn3+ atoms to form OYMn3 trigonal pyramids that share corners with six ODyY2Mn tetrahedra, corners with six ODyMn3 trigonal pyramids, and edges with three equivalent ODyY2Mn tetrahedra. In the eighth O2- site, O2- is bonded to one Y3+ and three equivalent Mn3+ atoms to form OYMn3 trigonal pyramids that share corners with six ODyY2Mn tetrahedra, corners with six ODyMn3 trigonal pyramids, and edges with three equivalent ODyY2Mn tetrahedra. In the ninth O2- site, O2- is bonded to one Y3+ and three equivalent Mn3+ atoms to form OYMn3 trigonal pyramids that share corners with six ODyY2Mn tetrahedra, corners with six ODyMn3 trigonal pyramids, and edges with three equivalent ODy2YMn tetrahedra. In the tenth O2- site, O2- is bonded to one Dy3+ and three equivalent Mn3+ atoms to form ODyMn3 trigonal pyramids that share corners with six ODyY2Mn tetrahedra, corners with six ODyMn3 trigonal pyramids, and edges with three equivalent ODy2YMn tetrahedra.