Materials Data on CuH14C4(NO2)4 by Materials Project
CuC4H14(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC4H14(NO2)4 sheet oriented in the (1, 0, 0) direction. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.52 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.30 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.39 Å. In the second C3+ site, C3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.22 Å) and one longer (1.35 Å) C–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one N3- and one H1+ atom. The N–N bond length is 1.34 Å. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C3+ and one N3- atom. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C3+ 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the seventh 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one C3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one C3+, and one H1+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1708714
- Report Number(s):
- mp-1182523
- Country of Publication:
- United States
- Language:
- English
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