DOI: 10.17188/1754766
title: Materials Data on Ba4CaNd3(Co4O11)2 by Materials Project

description: Ba4CaNd3(Co4O11)2 crystallizes in the orthorhombic Fmm2 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 equivalent BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.11 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.79–3.08 Å. Ca2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.59–2.78 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 2.56–2.70 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 2.51–2.69 Å. In the third 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 2.56–2.65 Å. There are two inequivalent Co+3.12+ sites. In the first Co+3.12+ site, Co+3.12+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent CoO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Co–O bond distances ranging from 1.81–2.04 Å. In the second Co+3.12+ site, Co+3.12+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Co–O bond distances ranging from 1.90–2.21 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Nd3+, and two equivalent Co+3.12+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ca2+, one Nd3+, and two equivalent Co+3.12+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, one Ca2+, one Nd3+, and two Co+3.12+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two Nd3+, and two Co+3.12+ atoms. In the fifth O2- site, O2- is bonded to four Ba2+ and two equivalent Co+3.12+ atoms to form distorted OBa4Co2 octahedra that share corners with eight OBa2CaNdCo2 octahedra and edges with four OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Nd3+, and two equivalent Co+3.12+ atoms. In the seventh O2- site, O2- is bonded to two Ba2+, one Ca2+, one Nd3+, and two equivalent Co+3.12+ atoms to form distorted OBa2CaNdCo2 octahedra that share corners with four equivalent OBa4Co2 octahedra, an edgeedge with one OBa2CaNdCo2 octahedra, and faces with two equivalent OBa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+, three Nd3+, and two equivalent Co+3.12+ atoms. In the ninth O2- site, O2- is bonded to four Ba2+ and two equivalent Co+3.12+ atoms to form distorted OBa4Co2 octahedra that share corners with four equivalent OBa4Co2 octahedra, edges with four OBa4Co2 octahedra, and faces with two equivalent OBa2CaNdCo2 octahedra. The corner-sharing octahedral tilt angles are 1°.