Identifying the local structural units in La0.5Ba0.5MnO2.5 and BaY0.25Fe0.75O2.5 through the neutron pair distribution function
Neutron pair distribution function data are used to investigate the local structures of two oxygen deficient perovskites with simple cubic crystal structures. La0.5Ba0.5MnO2.5 is found to have alternating layers of MnO6 octahedra and MnO4 tetrahedra, making it similar to other members of the La1-xBa...
| Main Authors: | , , , , |
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| Format: | Journal article |
| Language: | English |
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Royal Society of Chemistry
2016
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| _version_ | 1826266745242910720 |
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| author | King, G Thompson, C Luo, K Greedan, J Hayward, M |
| author_facet | King, G Thompson, C Luo, K Greedan, J Hayward, M |
| author_sort | King, G |
| collection | OXFORD |
| description | Neutron pair distribution function data are used to investigate the local structures of two oxygen deficient perovskites with simple cubic crystal structures. La0.5Ba0.5MnO2.5 is found to have alternating layers of MnO6 octahedra and MnO4 tetrahedra, making it similar to other members of the La1-xBaxMnO2.5 series with smaller x values which have brownmillerite crystal structures. Our fitting results suggest that La0.5Ba0.5MnO2.5 is not locally similar to any one brownmillerite structure type but instead has a variety of intra-layer and inter-layer relationships. We propose that this could be due to short range segregation of the much differently sized La(3+) and Ba(2+) cations, which creates significantly different inter-layer distances. BaY0.25Fe0.75O2.5 is found not to have a brownmillerite-type local structure but rather seems to consist of structural units which are similar to Ba3YFe2O7.5, an earlier member of the BanYFen-1O2.5n series. The PDF analysis shows that there are never neighboring Y atoms and that the O vacancies lie exclusively between Fe atoms, such that Y is always octahedrally coordinated. The PDF also suggests that there are more tetrahedral Fe than expected, which could be due to the presence of terminal O atoms in Fe centered dimeric units, similar to what is found in Ba3YFe2O7.5. |
| first_indexed | 2024-03-06T20:43:37Z |
| format | Journal article |
| id | oxford-uuid:35193d12-2df9-410d-9dc4-4c6f8aaac014 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T20:43:37Z |
| publishDate | 2016 |
| publisher | Royal Society of Chemistry |
| record_format | dspace |
| spelling | oxford-uuid:35193d12-2df9-410d-9dc4-4c6f8aaac0142022-03-26T13:30:06ZIdentifying the local structural units in La0.5Ba0.5MnO2.5 and BaY0.25Fe0.75O2.5 through the neutron pair distribution functionJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:35193d12-2df9-410d-9dc4-4c6f8aaac014EnglishSymplectic Elements at OxfordRoyal Society of Chemistry2016King, GThompson, CLuo, KGreedan, JHayward, MNeutron pair distribution function data are used to investigate the local structures of two oxygen deficient perovskites with simple cubic crystal structures. La0.5Ba0.5MnO2.5 is found to have alternating layers of MnO6 octahedra and MnO4 tetrahedra, making it similar to other members of the La1-xBaxMnO2.5 series with smaller x values which have brownmillerite crystal structures. Our fitting results suggest that La0.5Ba0.5MnO2.5 is not locally similar to any one brownmillerite structure type but instead has a variety of intra-layer and inter-layer relationships. We propose that this could be due to short range segregation of the much differently sized La(3+) and Ba(2+) cations, which creates significantly different inter-layer distances. BaY0.25Fe0.75O2.5 is found not to have a brownmillerite-type local structure but rather seems to consist of structural units which are similar to Ba3YFe2O7.5, an earlier member of the BanYFen-1O2.5n series. The PDF analysis shows that there are never neighboring Y atoms and that the O vacancies lie exclusively between Fe atoms, such that Y is always octahedrally coordinated. The PDF also suggests that there are more tetrahedral Fe than expected, which could be due to the presence of terminal O atoms in Fe centered dimeric units, similar to what is found in Ba3YFe2O7.5. |
| spellingShingle | King, G Thompson, C Luo, K Greedan, J Hayward, M Identifying the local structural units in La0.5Ba0.5MnO2.5 and BaY0.25Fe0.75O2.5 through the neutron pair distribution function |
| title | Identifying the local structural units in La0.5Ba0.5MnO2.5 and BaY0.25Fe0.75O2.5 through the neutron pair distribution function |
| title_full | Identifying the local structural units in La0.5Ba0.5MnO2.5 and BaY0.25Fe0.75O2.5 through the neutron pair distribution function |
| title_fullStr | Identifying the local structural units in La0.5Ba0.5MnO2.5 and BaY0.25Fe0.75O2.5 through the neutron pair distribution function |
| title_full_unstemmed | Identifying the local structural units in La0.5Ba0.5MnO2.5 and BaY0.25Fe0.75O2.5 through the neutron pair distribution function |
| title_short | Identifying the local structural units in La0.5Ba0.5MnO2.5 and BaY0.25Fe0.75O2.5 through the neutron pair distribution function |
| title_sort | identifying the local structural units in la0 5ba0 5mno2 5 and bay0 25fe0 75o2 5 through the neutron pair distribution function |
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