|
|||||
|
|
Geometric parameterization of the YBaCo4O7 structure type: Implications for stability of the hexagonal form and oxygen uptake |
|
| Authors: | M Avdeev VV Kharton |
| Institution: | a Bragg Institute, Australian Nuclear Science and Technology Organisation, Locked Bag 2001, Kirrawee, NSW 2232, Australia b Department of Ceramics and Glass Engineering, CICECO, University of Aveiro, 3810-193 Aveiro, Portugal c Chemistry Department, Instituto Tecnológico e Nuclear, CFMC-UL, EN10, 2686-953 Sacavém, Portugal |
| Abstract: | We explore the stability of the hexagonal form of MBaCo4O7 cobaltites in terms of geometric characteristics of the crystal structure and Global Instability Index (GII) based on the bond-valence considerations. Mismatch between an M3+/2+ and the three-dimensional network of CoO4 tetrahedra, whether expressed using an M ionic radii or GII, is shown to essentially determine both the temperature of structural transition to an orthorhombic modification and oxygen storage properties. A number of M cations not reported in the literature are identified to be suitable for the octahedral sites in an MBaCo4O7 structure. |
| Keywords: | A YBaCo4O7 C &ldquo 114&rdquo Structure type C Structural phase transition D Oxygen storage |
| 本文献已被 ScienceDirect 等数据库收录！ | |