Materials Data on Ba4CaCu2CO9 by Materials Project
Ba4CaCu2O6CO3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with eight equivalent BaO8 hexagonal bipyramids, edges with two equivalent BaO8 hexagonal bipyramids, faces with three equivalent BaO8 hexagonal bipyramids, and faces with two equivalent CaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–3.09 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share faces with eight equivalent BaO8 hexagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.23–2.34 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. In the second Cu2+ site, Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ca2+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ca2+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted octahedral geometry to four equivalent Ba2+, one Ca2+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ca2+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four equivalent Ba2+ and one C4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1746576
- Report Number(s):
- mp-1228203
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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