DOI: 10.17188/1679294
title: Materials Data on FeH9C5NO6 by Materials Project

description: FeH3(CO2)3N(CH3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two dimethylamine molecules and one FeH3(CO2)3 framework. In the FeH3(CO2)3 framework, there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the second Fe2+ site, Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.05 Å. There are six inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.28 Å. In the second C+0.80+ site, C+0.80+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C+0.80+ site, C+0.80+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the fourth C+0.80+ site, C+0.80+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the fifth C+0.80+ site, C+0.80+ 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 (1.27 Å) and one longer (1.28 Å) C–O bond length. In the sixth C+0.80+ site, C+0.80+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C+0.80+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and one C+0.80+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C+0.80+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and one C+0.80+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C+0.80+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C+0.80+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C+0.80+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C+0.80+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C+0.80+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C+0.80+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C+0.80+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C+0.80+ atom.