铁-镁电气石中铁的含量、价态及占位对其固有电偶极矩的影响(英文)

INFLUENCE OF CONTENT,VALENCE AND DISTRIBUTION OF IRON IN IRON-MAGNESIUM TOURMALINES ON THEIR INTRINSIC DIPOLE MOMENTS

收集了15种铁–镁电气石的晶体结构数据,计算了固有电偶极矩,分析了铁–镁电气石的固有电偶极矩与铁含量、价态及分布的关系。结果显示:电气石中沿着c轴方向的固有电偶极矩随着Fe3+离子总数、特别是Y位置上Fe3+离子数的增加而减小,随Y位置上Fe2+离子数的增加而略有增加。

Crystal structure data of 15 iron-magnesium （Fe-Mg） tourmalines have been collected and their intrinsic dipole moments have been calculated. The correlation between the content, valence and distribution of Fe in Fe-Mg tourmalines and their intrinsic dipole moments have been analyzed in detail. The results show that the intrinsic dipole moments along the c axis in Fe-Mg tourmalines decrease with the increasing of their Fe^3＋ content, especially the content of Fe^3＋ in Y polyhedra, and slightly increase with the increasing of the content of Fe^2＋ in Y polyhedra.