DOI: 10.17188/1728419
title: Materials Data on Ba3Nd3(Co3O8)2 by Materials Project

description: Ba3Nd3(Co3O8)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.78–3.06 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.09 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.67 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.55–2.82 Å. There are three inequivalent Co+2.83+ sites. In the first Co+2.83+ site, Co+2.83+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five CoO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.81–2.12 Å. In the second Co+2.83+ site, Co+2.83+ 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 BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Co–O bond distances ranging from 1.94–2.00 Å. In the third Co+2.83+ site, Co+2.83+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with three equivalent CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Co–O bond distances ranging from 1.95–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Co+2.83+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Co+2.83+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Nd3+ and two equivalent Co+2.83+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Co+2.83+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Nd3+, and two Co+2.83+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Nd3+, and two Co+2.83+ atoms.