Crystal structure of the Li+ ion-conducting phases, Li0.5 – 3x Re0.5 +x TiO3: RE = Pr, Nd; x≈ 0.05
Crystal structure of the Li+ ion-conducting phases, Li0.5 – 3x Re0.5 +x TiO3: RE = Pr, Nd; x≈ 0.05
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Li+离子传导相的晶体结构，Li0.5 – 3x Re0.5 +x TiO3：RE = Pr，Nd ≈ 0.05；
DOI：
10.1039/jm9950501807
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发表时间：
1995
影响因子：
--
通讯作者：
A. West
中科院分区：
文献类型：
--
作者：
J. Skakle;G. C. Mather;M. Morales;Ronald I. Smith;A. West
的固溶体，Li 0.5 - 3x RE 0.5 +x TiO 3（RE = Pr，Nd）的C多晶型物的晶体结构确定从粉末中子衍射使用Rietveld细化，是一个有序的钙钛矿型的GdFeO 3。两相的结构相似：A位含有（0.5 +x）RE阳离子和（0.5 - 3x）偏离中心的锂离子，其中2x位为空位。正交晶胞，RE = Nd：a= 5.43661（7）A，B= 7.6647（1）A，c= 5.39752（7）A; RE = Pr：a= 5.43793（5）A，B= 7.66828（8）A，c= 5.40769（5）A;空间群Pnma（no.62）。导电通过Li+空位机制通过互连A位点发生，避免被RE阳离子占据的那些位点。
The crystal structure of the C polymorph of the solid solutions, Li0.5 – 3x RE0.5 +x TiO3(RE = Pr, Nd) determined from powder neutron diffraction using Rietveld refinement, is an ordered perovskite of the GdFeO3 type. The structures of both phases are similar: the A sites contain (0.5 +x) RE cations and (0.5 – 3x) off-centre lithium ions, with 2x sites vacant. Orthorhombic unit cell, RE = Nd: a= 5.43661(7)A, b= 7.6647(1)A, c= 5.39752(7)A; RE = Pr: a= 5.43793(5)A, b= 7.66828(8)A, c= 5.40769(5)A; space group Pnma(no. 62). Conduction occurs by a Li+ vacancy mechanism through interconnecting A sites, avoiding those sites that are occupied by the RE cations.