Mg2+ – Fe2+ order in an orthopyroxene, Mg0.93Fe1.07Si2O6
Abstract
The structure of an intermediate orthopyroxene, Mg0.93Fe1.07Si2O6 with cell dimensions a = 18.310, b = 8.927, c = 5.226 Å; space group: Pbca, derived from a high-grade metamorphic rock, has been refined by the method of least squares using three-dimensional intensity data. The R factor for 1028 reflections is 0.118. The average standard deviation of M–O, as well as Si–O bond lengths is 0.014 Å.
Mg2+ and Fe2+ are virtually completely ordered, the ordering scheme being the same as that proposed by Ghose (1962). The M1 site, corresponding to the Mg site in diopside, CaMgSi2O6, contains 85% Mg2+ and 15% Fe2+ and the M2 site, corresponding to the Ca site in diopside, contains 90% Fe2+ and 10% Mg2+. M2–O2 (2.07 Å) and M2–O5 (2.04 Å) bonds are significantly shorter than the sum of Pauling's crystal radii (2.16 Å) and have considerable covalent character.
The two crystallographically distinct silicate chains have slightly different configurations, caused by slight rotations of Si1 and Si2 tetrahedra, with Si1–O1 and Si2–O4 as axes. The average Si–O bond length is 1.63 Å. The non-bridging Si–O bonds (1.60 Å) are significantly shorter than the bridging Si–O bonds (1.66 Å).
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