Materials Data on FeH12C5NCl2O5 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1699721· OSTI ID:1699721

FeC2(O2Cl)2C3H7NH3H2O crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four trimethylazanium molecules; four water molecules; and two FeC2(O2Cl)2 ribbons oriented in the (0, 1, 0) direction. In each FeC2(O2Cl)2 ribbon, Fe3+ is bonded in an octahedral geometry to four O2- and two Cl1- atoms. There are a spread of Fe–O bond distances ranging from 2.08–2.15 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Fe–Cl bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ 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: 1699721
• Report Number(s): mp-1203520
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-Fe-H-N-O
FeH12C5NCl2O5
crystal structure