Materials Data on Ba2Nd2Fe(CoO4)3 by Materials Project

Abstract

Ba2Nd2Fe(CoO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 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 NdO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.95 Å. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.60–2.80 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Co–O bond distances ranging from 1.86–2.06 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Co–O bond distances ranging from 1.90–1.98 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Co–O bond distances ranging from 1.97–1.99 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Co+3.67+ atom to form a mixture of distorted corner and edge-sharing OBa4FeCo octahedra. The corner-sharing octahedral tilt angles are 2°. All O–Ba bond lengths are 2.81 Å. The O–Co bond length is 1.86 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+, one Fe3+, and one Co+3.67+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Co+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, one Fe3+, and one Co+3.67+ atom. In the tenth O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Co+3.67+ atom to form distorted OBa4FeCo octahedra that share corners with four equivalent OBa4Co2 octahedra and edges with four OBa4FeCo octahedra. The corner-sharing octahedral tilt angles are 2°. The O–Fe bond length is 2.12 Å. In the eleventh O2- site, O2- is bonded to four equivalent Ba2+ and two Co+3.67+ atoms to form distorted OBa4Co2 octahedra that share corners with four equivalent OBa4FeCo octahedra and edges with four OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 2°.