Materials Data on BaNdMnCoO5 by Materials Project

Abstract

NdBaMnCoO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent MnO5 square pyramids, and faces with four equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.21 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.52 Å) Nd–O bond lengths. Mn2+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one CoO5 square pyramid, corners with four equivalent MnO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. There are one shorter (2.01 Å) and four longer (2.03 Å) Mn–O bond lengths. Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share a cornercorner with one MnO5 square pyramid, corners with four equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. There are four shorter (2.02 Å) and one longer (2.09 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Mn2+, and one Co3+ atom to form a mixture of distorted edge and corner-sharing OBa4MnCo octahedra. The corner-sharing octahedral tilt angles are 4°.