Two isostructural manganese (III) diphosphates, acid α-MnHP2O7 and double MnLiP2O7: crystal structure determination from X-ray powder diffraction data
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Ludmila S. Ivashkevich
Summary
Ab initio crystal structure determination of the α form of MnHP2O7 and Rietveld refinement of the MnLiP2O7 structure were performed using powder X-ray diffraction data. The final structures have been obtained using soft restraints on interatomic bond lengths and bond angles for the diphosphate group. The two compounds were found to be to a great extent isostructural. They crystallize in the monoclinic space group P21, Z = 2, a = 6.7547(6), b = 8.3160(7), c = 4.8769(5) Å, β = 113.1791(18)°, Rp = 0.0283, Rwp = 0.0390, RBragg = 0.0930, RF = 0.0869 for α-MnHP 22O7, and a = 7.0018(5), b = 8.1616(6), c = 4.7267(4)Å, β = 109.404(3)°, Rp = 0.0307, Rwp = 0.0423, RBragg = 0.0960, RF = 0.0861 for MnLiP2O7. In both compounds, diphosphate groups adopt nearly eclipsed configuration. Their structures present three-dimensional networks, which have tunnels including the lithium cations or hydrogen atoms. The behaviour of the crystalline forms of MnHP2O7 in H/Li exchange reactions is discussed, vs. their structural aspects.
© by Oldenbourg Wissenschaftsverlag, München
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Articles in the same Issue
- Coincidences of hypercubic lattices in 4 dimensions
- Two isostructural manganese (III) diphosphates, acid α-MnHP2O7 and double MnLiP2O7: crystal structure determination from X-ray powder diffraction data
- The crystal structure of Cu1.78Bi4.73Se8, an N = 3 pavonite homologue with a Cu-for-Bi substitution
- Variable temperature (100—295 K) single-crystal X-ray diffraction study of the α-polymorph of glycylglycine and a glycylglycine hydrate
- The structure of O-phospho-DL-threonine in potassium, sodium and ammonium environments
- A comparative study of the anisotropy of lattice strain induced in the crystals of DL-serine by cooling down to 100 K, or by increasing pressure up to 8.6 GPa. A comparison with L-serine
- Crystal structures of the [18]-crown-6 ammoniate C12H24O6 · 2 NH3 and the cryptand [2.2.2] ammoniate C18H36O6N2 · 2 NH3
- Synthesis, crystal structure and theoretical studies of aryltellurenyl tetramethylthiourea(tmtu) iodine complexes: Ph-Te(tmtu)I (1) and β-naphtyl-Te(tmtu)I (2)
