Materials Data on CoH4C4(NO3)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1700474· OSTI ID:1700474

CoC4H4(NO3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CoC4H4(NO3)2 sheets oriented in the (1, 0, 0) direction. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–1.96 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 1.29 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.32 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. Both C–O bond lengths are 1.28 Å. N3- is bonded in a single-bond geometry to one C3+ atom. There are two 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 C3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C3+ 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: 1700474
• Report Number(s): mp-1226354
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Co-H-N-O
CoH4C4(NO3)2
crystal structure