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MAGNDATA: A Collection of magnetic structures with portable cif-type files

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BaFeO2.5 (#1.83)

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Magnetic structure with all atoms

Magnetic structure with only magnetic atoms


Reference: O. Clemens, M. Groting, R. Witte, J.M. Perez-Mato, C. Loho, F.J. Berry, R. Kruk, K.S. Knight, A.J. Wright, H. Hahn and P.R. Slater, Inorganic Chemistry (2014) 53 5911-5921.
DOI: 10.1021/ic402988y
Atomic positions from: same reference

Parent space group (paramagnetic phase): P21/c (#14)
Propagation vector: k1 (1/2, 0, 0)

Transition Temperature: 720 K
Experiment Temperature: 300 K

Lattice parameters of the magnetic unit cell:
13.9506 11.7281 23.4507 90.00 98.813 90.00
Transformation from parent structure: (2a,b,c;0,0,0)
    [View matrix form]

BNS Magnetic Space Group: Pa21/c (#14.80) (non-standard)
    [View symmetry operations]
Transformation to a standard setting: (a,b,c;1/4,0,0)
    [View matrix form]
Systematic absences for this Magnetic Space Group via

Magnetic Point Group: 2/m.1' (5.2.13)
    [View symmetry operations]
Symmetry-adapted form of material tensors via
Symmetry-adapted form of material tensors for domain-related equivalent structures via

Positions and magnetic moments of symmetry independent atoms:
From now on, magnetic atoms are in boldface and colored in red. Magnetic moments are expressed in units of μB

     [Show only magnetic atoms]                                             Use MVISUALIZE to:
     [Show all the atoms]
                                        

LabelAtom typexyzMultiplicitySymmetry constraints on MMxMyMz|M|
Fe1Fe+30.262450.35310.10388mx,my,mz2.4(2)0.03.4(1)3.85
Fe2Fe+30.19240.58160.1868mx,my,mz-1.9(2)0.0-2.6(1)2.98
Fe3Fe+30.0310.39960.25958mx,my,mz1.6(2)0.02.4(1)2.67
Fe4Fe+30.086950.15250.47078mx,my,mz1.9(2)0.02.9(1)3.21
Fe5Fe+30.217950.38170.39888mx,my,mz-2.4(2)0.0-3.3(1)3.77
Fe6Fe+30.135350.10450.17468mx,my,mz-1.4(2)0.0-3.6(1)3.66
Fe7Fe+30.07290.62170.46448mx,my,mz1.3(2)0.04.2(1)4.20

    [Show all magnetic atoms in unit cell and their moment relations]



Active Irreps:                                           
Irrep decomposition via


labeldim. small irrepdim. full irrepaction
mY2- 1 1 primary


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Comments (symmetry):

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