Acta Crystallographica Section C

Crystal Structure Communications

Volume 68, Part 12 (December 2012)

inorganic compounds

Acta Cryst. (2012). C68, i83-i85    [ doi:10.1107/S0108270112043016 ]

Fe6.67(PO4)5.35(HPO4)0.65 and Fe6.23(PO4)4.45(HPO4)1.55: two new mixed-valence iron phosphates

F. Dal Bo and F. Hatert

Abstract: Two new mixed-valence iron phosphates, namely hepta­iron penta­phosphate hydrogen phosphate, Fe6.67(PO4)5.35(HPO4)0.65, and hepta­iron tetra­phosphate bis­(hydrogen phosphate), Fe6.23(PO4)4.45(HPO4)1.55, have been synthesized hydro­thermally at 973 K and 0.1 GPa. The structures are similar to that of FeII3FeIII4(PO4)6 and are characte­rized by infinite chains of Fe polyhedra parallel to the [101] direction. These chains are formed by the Fe1O6 and Fe2O6 octa­hedra, alternating with the Fe4O5 distorted penta­gonal bipyramids, according to the stacking sequence ...Fe1-Fe1-Fe4-Fe2-Fe2.... The Fe3O6 octa­hedra and PO4 tetra­hedra connect the chains together. FeII is localized on the Fe3 and Fe4 sites, whereas FeIII is found in the Fe1 and Fe2 sites, according to bond-valence calculations. Refined site occupancies indicate the presence of vacancies on the Fe4 site, explained by the substitution mechanism FeII + 2(PO43-) = vacancies + 2(HPO42-).

Formula: Fe6.67(PO4)5.35(HPO4)0.65 and Fe6.23(PO4)4.45(HPO4)1.55

hkldisplay filedownload file

Structure factor file (CIF format)
[ doi:10.1107/S0108270112043016/fn3113H339sup2.hkl ]
Contains datablock {vcif ERROR: unable to open file /journals/webproduction/sites/cjo-test/c/issues/2012/12/00/fn3113/fn3113H339sup2.hkl - exiting}

hkldisplay filedownload file

Structure factor file (CIF format)
[ doi:10.1107/S0108270112043016/fn3113H347sup3.hkl ]
Contains datablock {vcif ERROR: unable to open file /journals/webproduction/sites/cjo-test/c/issues/2012/12/00/fn3113/fn3113H347sup3.hkl - exiting}


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