Crystal Structure Determination of the Oxynitride Sr2TaO3N
Crystal Structure Determination of the Oxynitride Sr2TaO3N
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氮氧化物 Sr2TaO3N 晶体结构的测定
DOI：
10.1006/jssc.1999.8369
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发表时间：
1999
期刊：
影响因子：
--
通讯作者：
S. Hull
中科院分区：
文献类型：
--
作者：
N. Diot;R. Marchand;J. Haines;J. Leger;P. Macaudiere;S. Hull
利用飞行时间中子粉末衍射数据，用Rietveld精修方法对氧氮化锶钽Sr 2 TaO 3 N的晶体结构进行了解析。晶体结构为K2 NiF 4型，阴离子亚晶格部分有序（四方晶系，I4/ mmm，a =4.04127（3）A，c =12.6073（2）A，c / a =3.120，Z =2）.钽原子位于TaO 2（O，N）4八面体的中心，八面体由两个氧原子和四个（N+O）原子组成。锶原子的配位数为9：SrO 5（O，N）4。曲线一致因子为Rp =0.022、Rwp =0.016、Rexp =0.012和RI =0.063。
Abstract The crystal structure of the strontium tantalum oxynitride Sr 2 TaO 3 N has been resolved by Rietveld refinement using time-of-flight neutron powder diffraction data. The structure is of the K 2 NiF 4 type with a partially ordered anion sublattice (tetragonal, I 4/ mmm , a =4.04127(3) A, c =12.6073(2) A, c / a =3.120, Z =2). The tantalum atoms are at the center of TaO 2 (O, N) 4 octahedra built up from two oxygen atoms at the apexes and four (N+O) atoms statistically forming the median plane. The strontium atoms have a coordination number of nine: SrO 5 (O, N) 4 . The profile agreement factors are R p =0.022, R wp =0.016, R exp =0.012, and R I =0.063.