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Theorectical study of the oxide-ion conductorLa2Mo2-xMxO9(M=Cr,W)

Chen Yue-Yun Hou Chun-Ju Kong Xiang-Shan Liu Chang-Song Wang Xian-Ping Fang Qian-Feng

Theorectical study of the oxide-ion conductorLa2Mo2-xMxO9(M=Cr,W)

Chen Yue-Yun, Hou Chun-Ju, Kong Xiang-Shan, Liu Chang-Song, Wang Xian-Ping, Fang Qian-Feng
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Publishing process
  • Received Date:  02 September 2009
  • Accepted Date:  06 July 2010
  • Published Online:  05 February 2011

Theorectical study of the oxide-ion conductorLa2Mo2-xMxO9(M=Cr,W)

  • 1. Institute of Solid State Physics Chinese Academy of Sciences, Hefei 230031, China

Abstract: We perform the first-principles study of the structural properties and the high temperature phase stabilization of Cr, W-doped β-La2Mo2O9. We find that Cr prefers the site with four coordination numbers and W atom preferentially occupies the site with five coordination numbers. The nonlinear dependence of cell parameter on W content in W-doped systems results from the nonlinear change in Mo(W)-O and La-O bond lengths with W content and the decrease of coordination number around W occupied site. The decrease of cohesive energy with the W-doped concentration is conducive to the understanding of the stabilization of the β-La2Mo2-xWxO9 at lower temperature. The appearance of stronger W-O bond leads to the increase of the energy barrier of oxygen-ion concerted motion in W-dopedβ-La2Mo2O9.

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