Detail information of FeH12C2S2(O2F)6

Structure

Basic information

Pretty formulaFeH12C2S2(O2F)6
Full formulaFe1H12C2S2O12F6
TagsHexaaquairon bis(trifluoromethanesulfate(VI));
Hexaaquairon bis(trifluoromethylsulfonate)
Constituent elementsC; F; Fe; H; O; S;
Number of elements6
Number of sites35
Volume429.52760 Å3
Density1.78637 g/cm3
Source Materials Project

Space group

Spacegroup Number12
Hermann MauguinC2/m
Hall-C 2y
Crystal SystemMonoclinic

Lattice Parameters

a10.041 Å b10.041 Å c6.672 Å
α77.058° β102.942° γ138.879°

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Calculated Energies

Total energyEnergy per atomFormation energy per atomBand gapTotal magnetizationEnergy above hull
-187.28251 eV -5.35093 eV -1.61854 eV 4.07720 eV 4.00000 eV 0.13561 eV