DOI: 10.17188/1713387
title: Materials Data on Ba2Nd2Fe3CoO12 by Materials Project

description: Ba2Nd2Fe3CoO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.80 Å. Nd is bonded to twelve O atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.77–2.82 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.97 Å) and four longer (2.01 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and two longer (2.01 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and two longer (2.00 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.96 Å) Co–O bond length. There are four inequivalent O sites. In the first O site, O is bonded to two equivalent Ba, two equivalent Nd, one Fe, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OBa2Nd2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded in a distorted linear geometry to two equivalent Ba, two equivalent Nd, and two Fe atoms. In the third O site, O is bonded to two equivalent Ba, two equivalent Nd, one Fe, and one Co atom to form distorted OBa2Nd2FeCo octahedra that share corners with fourteen OBa2Nd2FeCo octahedra, edges with four equivalent OBa2Nd2Fe2 octahedra, and faces with four equivalent OBa2Nd2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded to two equivalent Ba, two equivalent Nd, and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Nd2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.