Materials Data on FeH7C3NO6 by Materials Project

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

DOI:https://doi.org/10.17188/1748449· OSTI ID:1748449

FeH3(CO2)3NH4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of six ammonium molecules and one FeH3(CO2)3 framework. In the FeH3(CO2)3 framework, there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.16–2.18 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.16–2.18 Å. In the third Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.16–2.18 Å. There are nine inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C+1.67+ site, C+1.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C+1.67+ site, C+1.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+1.67+ site, C+1.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fifth C+1.67+ site, C+1.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the sixth C+1.67+ site, C+1.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the seventh C+1.67+ site, C+1.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the eighth C+1.67+ site, C+1.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the ninth C+1.67+ site, C+1.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ 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: 1748449
• Report Number(s): mp-1203197
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Fe-H-N-O
FeH7C3NO6
crystal structure