DOI: 10.17188/1272229
title: Materials Data on Ba2Nd2Co4O11 by Materials Project

description: Ba2Nd2Co4O11 crystallizes in the orthorhombic Pmm2 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, faces with four CoO6 octahedra, and faces with four CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.78–3.08 Å. Nd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.53–2.72 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.83–2.01 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Co–O bond distances ranging from 1.84–2.14 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Co–O bond distances ranging from 1.92–2.21 Å. In the fourth Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 1.90–2.04 Å. There are nine 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 Co3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Co3+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Co3+ atoms to form distorted edge-sharing OBa4Co2 octahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Co3+ atoms.