Cation and vacancy ordering inLixCoO2

The cation-vacancy ordering transition in dehydrated Na 6 sodalite

Variable-temperature synchrotron x-ray powder diffraction data from dehydrated Na 6 ͓Al 6 Si 6 O 24 ] reveal a structural phase transition that involves both the commensurate ordering of the extra-framework Na cations and a one-dimensional incommensurate modulation of the framework. Peak splittings and superlattice reflections implicate an orthorhombically-distorted volume-doubled supercell at r...

Cation-vacancy ordering in dehydrated Na6†AlSiO4‡6

The low-temperature cation-ordered superstructure of anhydrous sodium sodalite, a zeolite with composition Na 6 ͓AlSiO 4 ] 6 , has been determined through the use of both density functional theory ͑DFT͒ and classical force-field lattice energy minimizations. The charge-balancing Na ϩ cations are assumed to occupy their characteristic locations within the cubic alumino–silicate framework near the c...

Cation Ordering Transformations

Single-phase perovskites were formed in the (1−x)Ba(Zn1/3Nb2/3)O3–(x)La(Zn2/3Nb1/3)O3 system for compositions with 0.0 ≤ x ≤ 0.6. Although the stability of the trigonal ‘‘1:2’’ ordered structure of the Ba(Zn1/3Nb2/3)O3 end member is very limited (0.0 ≤ x < 0.05), low levels of lanthanum induce a transformation to a cubic, ‘‘1:1’’ ordered structure that has a broad range of homogeneity (0.05 ≤ x...

Cation-anion vacancy complexes in semiconducting compounds

Crystal Structure, Cation Occupancy and Vacancy Ordering in Thermoelectric (1-x)SrTiO3-xLa1/3NbO3: A STEM-EELS Study

Thermoelectric energy conversion is widely recognized as a promising technology both for electric power generation in terms of waste heat recovery and for cooling of various electronic devices [1]. SrTiO3 based perovskites are among a number of candidate materials for such thermoelectric applications [2]. For the first time, we demonstrate the successful synthesis of (1-x)SrTiO3-xLa1/3NbO3 cera...