Materials Data on CuH10C2(NO)8 by Materials Project
CuC2H10(NO)8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CuC2H10(NO)8 clusters. Cu2+ is bonded in a distorted octahedral geometry to two equivalent N+0.50- and four O2- atoms. Both Cu–N bond lengths are 2.03 Å. There are two shorter (1.95 Å) and two longer (2.64 Å) Cu–O bond lengths. C4+ is bonded in a trigonal planar geometry to two N+0.50- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.28 Å. There are four inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the second N+0.50- site, N+0.50- is bonded in a 3-coordinate geometry to one C4+, one N+0.50-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.03 Å. In the third N+0.50- site, N+0.50- is bonded in a distorted water-like geometry to one Cu2+, one N+0.50-, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N+0.50- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.50- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.50- 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:
- 1271803
- Report Number(s):
- mp-561081
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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