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 to four O2- atoms to form ReO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Re–O bond distances ranging from 1.75–1.78 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of Re–O bond distances ranging from 1.74–1.80 Å. In the third Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with three equivalent CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of Re–O bond distances ranging from 1.76–1.80 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.18 Å. In the second Cu1+ site, Cu1+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five ReO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.37 Å. In the third Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six ReO4 tetrahedra and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.97–2.39 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Re7+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Re7+ and two Cu1+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Re7+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Re7+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Re7+ and two Cu1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Re7+ and two Cu1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Re7+ and two Cu1+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cu1+ 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:
- 1298540
- Report Number(s):
- mp-768878
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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