%0 Journal Article %1 WOS:000310394500029 %A Paraguassu, W %A Saraiva, G D %A Guerini, S %A Freire, P T C %A Abagaro, B T O %A Filho, J Mendes %C 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA %D 2012 %I ACADEMIC PRESS INC ELSEVIER SCIENCE %J JOURNAL OF SOLID STATE CHEMISTRY %K Ab High Phase Raman initio} molybdate; pressure; scattering; transition; {Dipotassium %P 197-202 %R 10.1016/j.jssc.2012.06.021 %T Pressure-induced phase transition on K2MoO4: A Raman scattering study and ab initio calculations %V 196 %X This work reports high pressure Raman scattering results on dipotassium molybdate (K2MoO4). The effects of hydrostatic pressure on the vibrational properties of K2MoO4 has been investigated in the pressure range from 0.5 to 7.3 GPa. This study also indicates that K2MoO4 crystals exhibit a pressure-induced first-order phase transition at about 2.2 GPa from monoclinic to an unknown symmetry. Calculaions based on density-functional theory (DFT) unveiled the structural changes undergone by the K2MoO4 system under hydrostatic pressure. The phase transition is connected with the increase of the polyhedral KO6 distortion due to an increased anionic interaction as volume decrease, therefore leading to tiltings and/or rotations of the MoO4 tetrahedra. The consequence of such tiltings and/or rotations of the MoO4 tetrahedra is to increase the disorder of these units. The high-pressure phase transforms directly into the ambient-pressure phase as pressure is released. (C) 2012 Elsevier Inc. All rights reserved.

@article{WOS:000310394500029, abstract = {This work reports high pressure Raman scattering results on dipotassium molybdate (K2MoO4). The effects of hydrostatic pressure on the vibrational properties of K2MoO4 has been investigated in the pressure range from 0.5 to 7.3 GPa. This study also indicates that K2MoO4 crystals exhibit a pressure-induced first-order phase transition at about 2.2 GPa from monoclinic to an unknown symmetry. Calculaions based on density-functional theory (DFT) unveiled the structural changes undergone by the K2MoO4 system under hydrostatic pressure. The phase transition is connected with the increase of the polyhedral KO6 distortion due to an increased anionic interaction as volume decrease, therefore leading to tiltings and/or rotations of the MoO4 tetrahedra. The consequence of such tiltings and/or rotations of the MoO4 tetrahedra is to increase the disorder of these units. The high-pressure phase transforms directly into the ambient-pressure phase as pressure is released. (C) 2012 Elsevier Inc. All rights reserved.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA}, author = {Paraguassu, W and Saraiva, G D and Guerini, S and Freire, P T C and Abagaro, B T O and Filho, J Mendes}, biburl = {https://www.bibsonomy.org/bibtex/2291eb54a966c6ac4cfae6d9a6203f153/ppgfis_ufc_br}, doi = {10.1016/j.jssc.2012.06.021}, interhash = {5b500234bd6b01e37719d23fa0e28132}, intrahash = {291eb54a966c6ac4cfae6d9a6203f153}, issn = {0022-4596}, journal = {JOURNAL OF SOLID STATE CHEMISTRY}, keywords = {Ab High Phase Raman initio} molybdate; pressure; scattering; transition; {Dipotassium}, pages = {197-202}, publisher = {ACADEMIC PRESS INC ELSEVIER SCIENCE}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Pressure-induced phase transition on K2MoO4: A Raman scattering study and ab initio calculations}, tppubtype = {article}, volume = 196, year = 2012 }