Materials Data on BaPrMn2O6 by Materials Project

Abstract

PrBaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent PrO12 cuboctahedra, faces with two equivalent PrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.80 Å) and eight longer (2.93 Å) Ba–O bond lengths. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with four equivalent PrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent PrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.67 Å) and four longer (2.80 Å) Pr–O bond lengths. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Pr3+ and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.