Substitutions in Nd5−xTbxMo3O16+δ Series: Phase Formation, Atomistic Modeling, and Crystal Structure of Nd5Mo3O16+δ-Based Solid Solutions
Samples of the Nd5−xTbxMo3O16+δ series were obtained by solid-state synthesis from metal oxides at 1050°C. The formation of solid solutions based on cubic and monoclinic phases and a two-phase region between them was observed in the Nd5−xTbxMo3O16+δ compositions. Increasing the terbium content in th...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2023-01-01
|
| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2023/4479178 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850178674917113856 |
|---|---|
| author | Konstantin A. Chebyshev Nelly I. Selikova Lyudmila V. Pasechnik A. V. Ignatov |
| author_facet | Konstantin A. Chebyshev Nelly I. Selikova Lyudmila V. Pasechnik A. V. Ignatov |
| author_sort | Konstantin A. Chebyshev |
| collection | DOAJ |
| description | Samples of the Nd5−xTbxMo3O16+δ series were obtained by solid-state synthesis from metal oxides at 1050°C. The formation of solid solutions based on cubic and monoclinic phases and a two-phase region between them was observed in the Nd5−xTbxMo3O16+δ compositions. Increasing the terbium content in the system leads to a decrease in the unit cell parameters of the cubic and monoclinic phases within their homogeneity regions, which confirms the formation of solid solutions. It has been established that the terbium oxidation state in the Nd5Mo3O16+δ crystal structure is +3. The predominant placement of terbium atoms in the 8c position is observed by crystal structure refinement and confirmed by the results of the atomistic simulation. The introduction of terbium into the crystal structure of neodymium molybdate leads to a decrease in the Ln1–O1 and Ln2–O2 interatomic distances. The atomistic simulation was performed by the GULP program using the fit potential of the terbium ion. Terbium molybdate with Tb5Mo3O16+δ composition is a subtraction solid solution based on Tb2MoO6. Increasing the unit cell parameters of Tb5Mo3O16+δ monoclinic phase compared to Tb2MoO6 was confirmed by structure refinement and atomistic simulation. |
| format | Article |
| id | doaj-art-c604267ebcee4c309b9d66c3e46f0dc6 |
| institution | OA Journals |
| issn | 2090-9071 |
| language | English |
| publishDate | 2023-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-c604267ebcee4c309b9d66c3e46f0dc62025-08-20T02:18:39ZengWileyJournal of Chemistry2090-90712023-01-01202310.1155/2023/4479178Substitutions in Nd5−xTbxMo3O16+δ Series: Phase Formation, Atomistic Modeling, and Crystal Structure of Nd5Mo3O16+δ-Based Solid SolutionsKonstantin A. Chebyshev0Nelly I. Selikova1Lyudmila V. Pasechnik2A. V. Ignatov3Department of Inorganic ChemistryDepartment of Inorganic ChemistryDepartment of Inorganic ChemistryDepartment of Inorganic ChemistrySamples of the Nd5−xTbxMo3O16+δ series were obtained by solid-state synthesis from metal oxides at 1050°C. The formation of solid solutions based on cubic and monoclinic phases and a two-phase region between them was observed in the Nd5−xTbxMo3O16+δ compositions. Increasing the terbium content in the system leads to a decrease in the unit cell parameters of the cubic and monoclinic phases within their homogeneity regions, which confirms the formation of solid solutions. It has been established that the terbium oxidation state in the Nd5Mo3O16+δ crystal structure is +3. The predominant placement of terbium atoms in the 8c position is observed by crystal structure refinement and confirmed by the results of the atomistic simulation. The introduction of terbium into the crystal structure of neodymium molybdate leads to a decrease in the Ln1–O1 and Ln2–O2 interatomic distances. The atomistic simulation was performed by the GULP program using the fit potential of the terbium ion. Terbium molybdate with Tb5Mo3O16+δ composition is a subtraction solid solution based on Tb2MoO6. Increasing the unit cell parameters of Tb5Mo3O16+δ monoclinic phase compared to Tb2MoO6 was confirmed by structure refinement and atomistic simulation.http://dx.doi.org/10.1155/2023/4479178 |
| spellingShingle | Konstantin A. Chebyshev Nelly I. Selikova Lyudmila V. Pasechnik A. V. Ignatov Substitutions in Nd5−xTbxMo3O16+δ Series: Phase Formation, Atomistic Modeling, and Crystal Structure of Nd5Mo3O16+δ-Based Solid Solutions Journal of Chemistry |
| title | Substitutions in Nd5−xTbxMo3O16+δ Series: Phase Formation, Atomistic Modeling, and Crystal Structure of Nd5Mo3O16+δ-Based Solid Solutions |
| title_full | Substitutions in Nd5−xTbxMo3O16+δ Series: Phase Formation, Atomistic Modeling, and Crystal Structure of Nd5Mo3O16+δ-Based Solid Solutions |
| title_fullStr | Substitutions in Nd5−xTbxMo3O16+δ Series: Phase Formation, Atomistic Modeling, and Crystal Structure of Nd5Mo3O16+δ-Based Solid Solutions |
| title_full_unstemmed | Substitutions in Nd5−xTbxMo3O16+δ Series: Phase Formation, Atomistic Modeling, and Crystal Structure of Nd5Mo3O16+δ-Based Solid Solutions |
| title_short | Substitutions in Nd5−xTbxMo3O16+δ Series: Phase Formation, Atomistic Modeling, and Crystal Structure of Nd5Mo3O16+δ-Based Solid Solutions |
| title_sort | substitutions in nd5 xtbxmo3o16 δ series phase formation atomistic modeling and crystal structure of nd5mo3o16 δ based solid solutions |
| url | http://dx.doi.org/10.1155/2023/4479178 |
| work_keys_str_mv | AT konstantinachebyshev substitutionsinnd5xtbxmo3o16dseriesphaseformationatomisticmodelingandcrystalstructureofnd5mo3o16dbasedsolidsolutions AT nellyiselikova substitutionsinnd5xtbxmo3o16dseriesphaseformationatomisticmodelingandcrystalstructureofnd5mo3o16dbasedsolidsolutions AT lyudmilavpasechnik substitutionsinnd5xtbxmo3o16dseriesphaseformationatomisticmodelingandcrystalstructureofnd5mo3o16dbasedsolidsolutions AT avignatov substitutionsinnd5xtbxmo3o16dseriesphaseformationatomisticmodelingandcrystalstructureofnd5mo3o16dbasedsolidsolutions |