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Materials Data on FePbC5N6O by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1279964· OSTI ID:1279964
FePbC5N6O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded in a distorted single-bond geometry to five C+3.20+ and one N3- atom. There is four shorter (1.92 Å) and one longer (1.94 Å) Fe–C bond length. The Fe–N bond length is 1.67 Å. Pb2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Pb–N bond distances ranging from 2.43–2.64 Å. There are three inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.15 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Pb2+ and one C+3.20+ atom. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one C+3.20+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one C+3.20+ atom. O2- is bonded in a single-bond geometry to one N3- 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:
1279964
Report Number(s):
mp-640765
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
C-Fe-N-O-Pb
FePbC5N6O
crystal structure