RbMo2P3O14 with large birefringence mainly induced by highly distorted [MoO6] in uncommon [Mo2P3O14]∞ layers

The introduction of d0 transition metal Mo6+ cations into a phosphate generates a new acentric molybdophosphate, RbMo2P3O14. It shows uncommon [Mo2P3O14]∞ layers composed of isolated [MoO6] octahedra and [P3O10] groups. To the best of our acknowledge, it exhibits the largest birefringence (a calcula...

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Published inDalton transactions : an international journal of inorganic chemistry Vol. 50; no. 47; pp. 17559 - 17565
Main Authors Zhang, Rui, Su, Xin, Zhang, Jie, Xiong, Mingyao, Huang, Yineng
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 07.12.2021
Subjects
Birefringence
Crystal structure
Crystals
Electronic structure
First principles
Molybdates
Structural analysis
Transition metals
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Summary:The introduction of d0 transition metal Mo6+ cations into a phosphate generates a new acentric molybdophosphate, RbMo2P3O14. It shows uncommon [Mo2P3O14]∞ layers composed of isolated [MoO6] octahedra and [P3O10] groups. To the best of our acknowledge, it exhibits the largest birefringence (a calculated value of 0.166 at 546 nm) among reported molybdophosphates. In addition, it also possesses a shorter UV cut-off edge (about 250 nm) than other molybdates and molybdophosphates, indicating that it can be used as a birefringent crystal in the UV optical region. First-principles electronic structure analysis suggests that the large birefringence mainly originates from highly distorted [MoO6].
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ISSN:1477-9226
1477-9234
DOI:10.1039/d1dt03285b