Materials Data on CoH12CN5O6 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1730270· OSTI ID:1730270

CoCN4H12O3NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and four CoCN4H12O3 clusters. In each CoCN4H12O3 cluster, Co3+ is bonded in an octahedral geometry to four N+1.40- and two O2- atoms. There are a spread of Co–N bond distances ranging from 1.96–1.98 Å. There is one shorter (1.93 Å) and one longer (1.94 Å) Co–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.32 Å) C–O bond length. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+1.40- site, N+1.40- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+1.40- site, N+1.40- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N+1.40- site, N+1.40- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Co3+ and one C4+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Co3+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ 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: 1730270
• Report Number(s): mp-1198533
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Co-H-N-O
CoH12CN5O6
crystal structure