Materials Data on Cr(CuO3)2 by Materials Project
Cr(CuO3)2 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Cr(CuO3)2 sheets oriented in the (0, 1, 0) direction. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.61 Å) and two longer (1.78 Å) Cr–O bond length. Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.93 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Cu3+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1700271
- Report Number(s):
- mp-1189416
- Country of Publication:
- United States
- Language:
- English
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