Materials Data on BaCu3O4 by Materials Project
BaCu3O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent O2- atoms to form distorted face-sharing BaO8 hexagonal bipyramids. All Ba–O bond lengths are 2.85 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded to two equivalent Ba2+ and three Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Cu3 trigonal bipyramids.
- 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:
- 1207704
- Report Number(s):
- mp-3988
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Ba2Cu3(BrO2)2 by Materials Project
Materials Data on Ba2Y(Cu2O3)2 by Materials Project
Materials Data on Ba2Cu3BrClO4 by Materials Project
Dataset
·
Wed Jul 15 00:00:00 EDT 2020
·
OSTI ID:1207704
Materials Data on Ba2Y(Cu2O3)2 by Materials Project
Dataset
·
Thu Jul 16 00:00:00 EDT 2020
·
OSTI ID:1207704
Materials Data on Ba2Cu3BrClO4 by Materials Project
Dataset
·
Sun May 03 00:00:00 EDT 2020
·
OSTI ID:1207704