Materials Data on YMn2O4 by Materials Project

Abstract

YMn2O4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are one shorter (2.10 Å) and three longer (2.19 Å) Y–O bond lengths. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.08 Å) and two longer (2.24 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mn–O bond lengths are 2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Mn+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYMn3 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Y3+ and three equivalent Mn+2.50+ atoms.