The structure and chemistry of a barium titanate hollandite‐type phase
The structure and chemistry of a barium titanate hollandite‐type phase
复制标题
钛酸钡镁锰矿型相的结构和化学性质
DOI：
10.1107/s0567740880010515
复制
发表时间：
1980
期刊：
影响因子：
--
通讯作者：
A. .. Ringwood
中科院分区：
文献类型：
--
作者：
W. Sinclair;G. M. Mclaughlin;A. .. Ringwood
合成的氢氧化钙相（Ba 0. 98Ca0。03Zr 0. 02）（全部。10Ni 0. 4sTi6. 4)O 16已被细化的全矩阵最小二乘法使用624个三维反射的最终R值为0.059的22个变量。使用石墨单色Mo Ka辐射在四圆衍射仪上收集数据。其结构为四面体，空间群I4/m，晶胞尺寸a= 10.039（1），c= 2.943（1）A，Z= 2。在2（B）位点（0，0，1/2）上用大A阳离子对结构进行细化导致不可接受的高残留。如差电子密度图所示，该原子被置换到位置4（e）（0，0，+ z），z= 0.3845（7），并且精细化进行得令人满意。0567-7408/80/122913-06501.00
The crystal structure of a synthetic hollandite phase (Ba0. 98Ca0. 03Zr0. 02)(All. 10Ni0. 4sTi6. 4) O16 has been re-fined by the full-matrix least-squares method using 624 three-dimensional reflections to a final R value of 0.059 for the 22 variables involved. The data were collected on a four-circle diffractometer using graphite-monochromated Mo Ka radiation. The structure is tetragonal, space group I4/m with cell dimensions a= 10.039 (1), c= 2.943 (1) A, and Z= 2. Refinement of the structure with the large A cations on the 2 (b) site (0, 0, ½) resulted in an unacceptably high residual. This atom was displaced to site 4 (e)(0, 0,+ z) with z= 0.3845 (7), as indicated by the difference electron density map, and refinement proceeded satisfactorily. 0567-7408/80/122913-06501.00