High pressure phase transitions in scheelite structured fluoride: ErLiF4

被引：7

作者：

Garg, Nandini ^{[1
]}

Mishra, A. K. ^{[1
]}

Poswal, H. K. ^{[1
]}

Tyagi, A. K. ^{[2
]}

Sharma, Surinder M. ^{[1
]}

机构：

[1] High Pressure & Synchrotron Radiat Phys Div, Bombay, Maharashtra, India

[2] Bhabha Atom Res Ctr, Div Chem, Bombay 400085, Maharashtra, India

来源：

JOURNAL OF SOLID STATE CHEMISTRY | 2015年 / 229卷

关键词：

Scheelite structure; X-ray diffraction; High pressure; First principles calculations; ALKALINE-EARTH TUNGSTATES; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; X-RAY; MOLECULAR-DYNAMICS; CRYSTAL-STRUCTURES; BASIS-SET; RAMAN; CAWO4; YLIF4;

D O I：

10.1016/j.jssc.2015.04.038

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Our synchrotron based angle dispersive x-ray diffraction studies on scheelite structured ErLiF4 show that it undergoes two phase transitions, at similar to 11.5 and similar to 15.5 GPa to lower symmetry monoclinic phases, before becoming (irreversibly) amorphous at similar to 28 GPa. The first high pressure phase transformation to the fergusonite structure (space group I2/a) is found to be of thermodynamically second order. The second high pressure phase could be fitted to the P2/c space group, but detailed analysis rules out the wolframite structure (P2/c space group), common to many scheelite compounds under high pressures. We also suggest that despite the ionic character of the LiF4 tetrahedra, the compressibility of LnLiF(4) (Ln=Eu-Lu) kind of scheelites is more affected by the LnF(8) dodecahedra than the LiF4 tetrahedra. (C) 2015 Elsevier Inc. All rights reserved.

引用

页码：164 / 172

页数：9

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