DOI: 10.17188/1699511
title: Materials Data on Ba3Nd3Co6O17 by Materials Project

description: Ba3Nd3Co6O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 BaO12 cuboctahedra, faces with five CoO6 octahedra, and faces with three CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.77–3.08 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 five CoO6 octahedra, and faces with three CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. In the third 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 six CoO6 octahedra, and faces with two equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.78–3.04 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.51–2.69 Å. In the second Nd3+ site, Nd3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.54–2.82 Å. In the third Nd3+ site, Nd3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.53–2.84 Å. There are six inequivalent Co+3.17+ sites. In the first Co+3.17+ site, Co+3.17+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with three CoO6 octahedra, corners with two CoO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Co–O bond distances ranging from 1.83–2.03 Å. In the second Co+3.17+ site, Co+3.17+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with four CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Co–O bond distances ranging from 1.89–2.16 Å. In the third Co+3.17+ site, Co+3.17+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with three CoO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.80–2.12 Å. In the fourth Co+3.17+ site, Co+3.17+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two CoO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Co–O bond distances ranging from 1.91–2.21 Å. In the fifth Co+3.17+ site, Co+3.17+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.94–2.07 Å. In the sixth Co+3.17+ site, Co+3.17+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Co–O bond distances ranging from 1.86–2.19 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Nd3+, and two Co+3.17+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two Nd3+, and two Co+3.17+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Nd3+, and two Co+3.17+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Nd3+, and two Co+3.17+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Co+3.17+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Nd3+, and two Co+3.17+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Nd3+, and two Co+3.17+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Co+3.17+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Co+3.17+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Nd3+, and two Co+3.17+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Co+3.17+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two Co+3.17+ atoms. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two Co+3.17+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two equivalent Co+3.17+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Nd3+ and two equivalent Co+3.17+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Nd3+ and two Co+3.17+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co+3.17+ atoms. In the eighteenth O2- site, O2- is bonded to four Ba2+ and two equivalent Co+3.17+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the nineteenth O2- site, O2- is bonded in a linear geometry to four Nd3+ and two equivalent Co+3.17+ atoms.