Materials Data on CaCu by Materials Project
CaCu crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.01–3.24 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.01–3.22 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.00–3.23 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.01–3.23 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to seven Cu atoms. There are a spread of Ca–Cu bond distances ranging from 3.01–3.24 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.51 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.51 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. In the fifth Cu site, Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.51 Å.
- 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:
- 1277144
- Report Number(s):
- mp-585949
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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