Materials Data on Cu2(ReSe2)3 by Materials Project
Cu2(ReSe2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.67 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.65 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.58 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Cu–Se bond lengths are 2.31 Å. In the second Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.32–3.09 Å. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four Se2- atoms. There are two shorter (2.49 Å) and two longer (3.12 Å) Cu–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ atoms. In the second Se2- site, Se2- is bonded to two Re+3.33+ and two Cu1+ atoms to form corner-sharing SeCu2Re2 tetrahedra. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Cu1+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.33+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Re+3.33+ and one Cu1+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re+3.33+ and two Cu1+ 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:
- 1654768
- Report Number(s):
- mp-1213635
- Country of Publication:
- United States
- Language:
- English
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