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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
FeC3H2O7H2O crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two water molecules and one FeC3H2O7 ribbon oriented in the (0, 0, 1) direction. In the FeC3H2O7 ribbon, Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C+3.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two H1+ atoms.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
FeH2(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 1.81–2.09 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ 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 (1.27 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Fe2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Fe2+ 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 distorted bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C4+ atom.
(FeH3(CO2)3)8(CO2)6O2 crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of six carbon dioxide molecules, two water molecules, and one FeH3(CO2)3 framework. In the FeH3(CO2)3 framework, Fe3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Fe–O bond lengths are 2.03 Å. C+2.53+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C+2.53+ atom. O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+2.53+ atom.