Materials Data on CuReO4 by Materials Project
CuReO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–2.40 Å. In the second Re7+ site, Re7+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–2.31 Å. In the third Re7+ site, Re7+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–2.26 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.77 Å. In the second Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.62 Å. In the third Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.52 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re7+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Re7+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Re7+ and two equivalent Cu1+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Re7+ and two Cu1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and two Cu1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Re7+ and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Re7+ and one Cu1+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Re7+ and two Cu1+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Re7+ and three Cu1+ atoms.
- 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:
- 1298373
- Report Number(s):
- mp-768337
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on CuReO4 by Materials Project
Materials Data on CuReO4 by Materials Project