Synthesis and crystal structure of ramsdellite-type Li0.5TiO2
Synthesis and crystal structure of ramsdellite-type Li0.5TiO2
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斜方锰矿型Li0.5TiO2的合成及晶体结构
DOI：
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发表时间：
1994
期刊：
影响因子：
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通讯作者：
H. Takei
中科院分区：
文献类型：
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作者：
J. Akimoto;Y. Gotoh;M. Sohma;K. Kawaguchi;Y. Oosawa;H. Takei
通过锂金属与二氧化钛在1473 K下反应合成了Li₀.₅TiO₂黑色单晶。它结晶为正交晶系的斜方锰矿型结构，空间群为Pbnm，a = 5.0356(6) Å，b = 9.6377(8) Å，c = 2.9484(7) Å，V = 143.09(4) ų，Z = 4。该结构通过单晶X射线研究确定，并对744个独立反射进行精修，常规R值为0.038，wR值为0.046。扭曲的八面体位置仅被Ti原子占据，一个Li原子位于一个四面体通道位置，占有率为0.45(2)。
Abstract Black single crystals of Li0.5TiO2 were synthesized by the reaction of lithium metal and titanium dioxide at 1473 K. It crystallizes in the orthorhombic ramsdellite-type structure, space group Pbnm with a = 5.0356(6), b = 9.6377(8), c = 2.9484(7) A, V = 143.09(4) A3, and Z = 4. The structure was determined from a single-crystal X-ray study and refined to the conventional values R = 0.038 and wR = 0.046 for 744 independent reflections. The distorted octahedral sites are occupied only by Ti atoms, and a Li atom is located at one tetrahedral tunnel site with the occupancy factor of 0.45(2).