Materials Data on Li2CuH14C4(N3O4)2 by Materials Project
Li2CuC4H14(N3O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.84 Å. Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.90 Å) and two longer (1.98 Å) Cu–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.30 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.32 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.29 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.01 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. There are seven 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one C4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to 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:
- 1298639
- Report Number(s):
- mp-769075
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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