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Theoretical Prediction: Local distortion of MnO 6octahedronIntensity(Counts)Intensity(Counts)2600240022002000180016001400120010008006004002000200-200 030002800260024002200200018001600140012001000800600400200-200 0200-200 0La 0.69Ca 0.31Mn 0.91Fe 0.09O 3La 0.61Ca 0.39Mn 0.91Fe 0.09O 320 30 40 50 60 70 802θ (deg.)Table I. B-O Bond lengths and angles of BO 6 octahedron in La 0.69 Ca 0.31 Mn 0.91 Fe 0.09 O 3perovskite. B=Mn or Fe locates at (0,0,0). The positions of O (x,y,z) are in unit of latticeconstants, a, b, and c, respectively, where the lattice constants are a = 5.4739(6) ≈ , b=5.4609(6) ≈ and c = 7.7142(8)≈ . The numbers in parentheses are estimated standarddeviations in the least significant digits.atom1 (x,y,z)B-atom1bond lengths(≈ )atom2 (x,y,z)atom1-B-atom2bond angles (°)O I (-.0740,-.0029,.2500) 1.971(11) O II ( .2236, .2714, .0379) 89.3(1.2)O I (.0740, .0029, -.2500) 1.971(11) O II (-.2764, .2286,-.0379) 90.4(1.1)O II ( -.2764, .2286, -.0379) 1.983(56) O I (-.0740, -.0029,.2500) 89.6(1.1)O II (.2236, .2714, .0379) 1.944(58) O I (.0740,.0029,-.2500) 90.7(1.2)O II (.2764, -.2286, .0379) 1.983(56) O II (-.2236,-.2714,-.0379) 91.3(.5)O II (-.2236,-.2714, -.0379) 1.944(58) O II (-.2764,.2286,-.0379) 88.7(.5)