The incommensurate modulation in a synthetic iron-bearing åkermanite, Ca
2(Mg, Fe)Si
2O
7, has been determined at room temperature by the five-dimensional refinements of the structure. The basic structure is tetragonal
P-42
1m with unit-cell dimensions
a=7.8679(3),
c=5.0144(2)Å,
V=310.41(2)Å
3,
Z=2,
M=286.69,
Dx=3.067Mg·m
−3, Mo
Kα with graphite monochromator, μ=3.199mm
−1,
F(000)=284.49, Mg/(Mg+Fe)=0.554(6),
R=0.065 for 770 unique reflections. The modulated structure is also tetragonal
PP4mgp-421m,
k1=0.295(2)×(
a*+
b*),
k2=0.295(2)×(-
a*+
b*), where
k1,
k2 are the wave vectors and
a*,
b* the reciprocal lattice vectors of the basic structure.
R=0.136 for 3965 unique reflections. The modulation is caused mainly by the shifts of Ca and O atoms, and substitutional modulation at (Mg, Fe) sites was not detected in the present studies. Six-coordinated Ca forming a distorted oxygen octahedra exists in the modulated structure and most of them form clusters together with the flattened (Mg,Fe)O
4 tetrahedra. The number of the clusters in the present material is less than that in Co-åkermanite. The reason may be attributed to the disorder of the modulation amplitudes and wavelength.
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