%0 Journal Article
%T Crystal Structure of β-La2Mo2O9 from First Principles Calculation
%J 中国物理快报
%D 2008
%I 
%X Arrangements of O ions in β-La2Mo2O9 are studied by first principles calculation with two different calculation schemes. All final structure configurations consist of MoO4-tetrahedra, MoO5-hexahedra, LaO8 and LaO7 polyhedra. Molybdenum polyhedra are isolated from each other, lanthanum polyhedra are connected together by sharing O ions. The occupancies of three crystallographic distinct O sites O(1), O(2) and O(3) are 100%, 91.7% and 25%, respectively, consistent with experiments. All configurations are related to each other by one of 12 symmetry operations of P213 space group, suggesting that the structure observed experimentally may be interpreted as a time and spatial average of these local or inherent structures.
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=E27DA92E19FE279A273627875A70D74D&aid=6F4C29782C28FEB984E00F2D366FEEC2&yid=67289AFF6305E306&vid=C5154311167311FE&iid=9CF7A0430CBB2DFD&sid=72BC3B6FFD4E2FA8&eid=D3D464E0F6BEA0B6&journal_id=0256-307X&journal_name=中国物理快报&referenced_num=0&reference_num=0