Encyclopedia of Crystallographic Prototypes

Orthorhombic Sr$_{4}$Ru$_{3}$O$_{10}$ Structure: A10B3C4_oP68_55_2e2fgh2i_adef_2e2f-001

• This structure consists of triple-layer ruthenate structures separated by 2.37Å from each other. In the $Pbam$ #55 space group shown here there are two inequivalent stacks in the orthorhombic cell.
• This cell is very problematic. (Crawford, 2002) note that the x-ray scattering intensities are pseudo body-centered, but found that refining this structure in a body-centered cell with space group $Bbcm$ ($Cmca$ #64 in our standard orientation) led to non-positive definite thermal parameters. In that case there is only one triple-layer stack in the primitive cell, and the two stacks in the conventional orthorhombic cell are equivalent.
• If we use AFLOW with its default tolerance the structure also resolves into the smaller unit cell. The current cell can be recovered by using a smaller tolerance:
• aflow --proto=A10B3C4_oC68_64_2dfg_ad_2d:O:Ru:Sr --params=a,b/a,c/a,x$_{2}$,z$_{3}$,z$_{4}$,z$_{5}$,z$_{6}$,z$_{7}$,z$_{8}$,z$_{9}$,z$_{10}$,z$_{11}$,z$_{12}$,x$_{13}$,y$_{13}$,x$_{14}$,y$_{14}$,x$_{15}$,y$_{15}$,z$_{15}$,x$_{16}$,y$_{16}$,z$_{16}$ --tolerance=0.001 .
• Note that the lattice constants in the CIF for ICSD 96729 do not agree with the lattice constants in (Crawford, 2002), although the atomic positions are the same.

Base-centered Orthorhombic primitive vectors

References

• M. K. Crawford, R. L. Harlow, W. Marshall, Z. Li, G. Cao, R. L. Lindstrom, Q. Huang, and J. W. Lynn, Structure and magnetism of single crystal Sr$_{4}$Ru$_{3}$O$_{10}$: A ferromagnetic triple-layer ruthenate, Phys. Rev. B 65, 214412 (2002), doi:10.1103/PhysRevB.65.214412.

First cited in

• D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)

Geometry files

• CIF

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