Materials Data on Fe2C4Cl2O9 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1685674· OSTI ID:1685674

Fe2C4O9Cl2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Fe2+ is bonded to five O2- and one Cl1- atom to form corner-sharing FeClO5 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–O bond distances ranging from 1.82–2.05 Å. The Fe–Cl bond length is 2.22 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Fe2+ and one C4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Fe2+ and one C4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Fe2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Fe2+ atoms. Cl1- is bonded in a single-bond geometry to one Fe2+ 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: 1685674
• Report Number(s): mp-1181787
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-Fe-O
Fe2C4Cl2O9
crystal structure