Materials Data on PrMn2O6 by Materials Project

Abstract

PrMn2O6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.97 Å. Mn+4.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Mn–O bond distances ranging from 1.87–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and two equivalent Mn+4.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Mn+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Mn+4.50+ atoms.