Materials Data on CuH11C4(NO5)2 by Materials Project
Cu(C2O4)2CuH4(C2O5)2(NH4)4H2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonium molecules, one copper;oxalic acid molecule, two water molecules, and one CuH4(C2O5)2 cluster. In the CuH4(C2O5)2 cluster, Cu1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.42 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu1+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+3.50+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cu1+ and two H1+ 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:
- 1285309
- Report Number(s):
- mp-698276
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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