Materials Data on BaNd2Mn2O7 by Materials Project

Abstract

BaNd2Mn2O7 crystallizes in the tetragonal I4/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, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.81 Å) and eight longer (2.99 Å) Ba–O bond lengths. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.85 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mn–O bond distances ranging from 1.99–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to five equivalent Nd3+ and one Mn3+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.