Crystal structure of Ba5In2Al2ZrO13
Crystal structure of Ba5In2Al2ZrO13
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Ba5In2Al2ZrO13 晶体结构
DOI：
10.1016/0925-8388(94)90033-7
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发表时间：
1994
影响因子：
6.2
通讯作者：
L. Kovba
中科院分区：
文献类型：
--
作者：
R. Shpanchenko;A. Abakumov;E. Antipov;L. Kovba
用单晶数据测定了六方钙钛矿型氧化物Ba 5In 2Al 2 ZrO 3（a= 5.8707（7）A <$，a= 24.445（3）A <$，空间群P63/mmc，z= 2）的晶体结构.一个最小二乘细化得到的传统和加权R因子分别为0.037和0.040。这种结构是一个10 L（cchcc）2的BaO 3和BaO 2层的紧密堆积序列。该结构的主要特征是In和Al原子共同占据两个4f位置，导致BaO□ 2层中的氧原子无序和空位。结果表明，这种结构可以看作是Ba 2 InAlO 5类块体和BaZrO 3类块体沿六方超晶胞c轴沿着方向共生的结果。
The crystal structure of anion-deficient hexagonal perovskite-like oxide Ba 5 In 2 Al 2 ZrO 3 (a= 5.8707 (7) A ̊, a= 24.445 (3) A ̊, space group P6 3/mmc, z= 2) was determined using single crystal data. A least-squares refinement gave conventional and weighted R factors of 0.037 and 0.040 respectively. This structure is a 10L (cchcc) 2 sequence of close-packed BaO 3 and BaO□ 2 layers. The main feature of the structure is joint occupation of two 4f positions by In and Al atoms, which result in disordering of oxygen atoms and vacancies in the BaO□ 2 layers. It was shown that this structure can be considered formally as a result of the intergrowth of Ba 2 InAlO 5-like blocks and BaZrO 3 ones along the c-axis of the hexagonal supercell.