Materials Data on CuSeO3 by Materials Project
CuSeO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.31 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom.
- 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:
- 1198892
- Report Number(s):
- mp-22688
- Country of Publication:
- United States
- Language:
- English
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