Materials Data on CuH14C2N10(ClO3)2 by Materials Project
CuC2H10(N5O2)2(H2O)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four water molecules, and two CuC2H10(N5O2)2 clusters. In each CuC2H10(N5O2)2 cluster, Cu2+ is bonded in a distorted octahedral geometry to four N1- atoms. There are two shorter (2.00 Å) and two longer (2.06 Å) Cu–N bond lengths. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one Cu2+, one N1-, and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the second N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–H bond length is 1.06 Å. In the third N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N1- site, N1- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one N1- atom. The N–N bond length is 1.36 Å. In the fifth N1- site, N1- is bonded in a distorted trigonal planar geometry to one N1- and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- 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:
- 1662273
- Report Number(s):
- mp-1198264
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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