Materials Data on CaYMn2O6 by Materials Project

Abstract

CaYMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.67 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Y3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Y3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaYMn2 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+, one Y3+, and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCaYMn2 tetrahedra.