LiCrO2 Under Pressure: In-Situ Structural and Vibrational Studies

Garg, Alka B.; Errandonea, Daniel; Pellicer‐Porres, J.; Martínez‐García, D.; Kesari, Swayam; Rao, Rekha; Popescu, Cătălin; Bettinelli, Marco

doi:10.3390/cryst9010002

Cited by 9 publications

(7 citation statements)

References 57 publications

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“…3 where the pressure derivative of c/a is shown for the experiment carried out at 300 K. In the inset it can be appreciated the abrupt change of the pressure dependence of c/a. The existence of this kink (slope change) in the pressure dependence of c/a has been attributed to a softening of acoustic modes [35] and can be caused by an isomorphic phase transition [64]. The fact that there is no detectable discontinuity in either the unit-cell volume or the c/a ratio suggest that the proposed phase transformation might be a second-order transition [65,66].…”

Section: B X-ray Diffractionmentioning

confidence: 99%

High-pressure/high-temperature phase diagram of zinc

Errandonea

MacLeod

Ruiz‐Fuertes

et al. 2018

J. Phys.: Condens. Matter

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The phase diagram of zinc (Zn) has been explored up to 140 GPa and 6000 K, by combining optical observations, x-ray diffraction, and ab initio calculations. In the pressure range covered by this study, Zn is found to retain a hexagonal close-packed (hcp) crystal symmetry up to the melting temperature. The known decrease of the axial ratio (c/a) of the hcp phase of Zn under compression is observed in x-ray diffraction experiments from 300 K up to the melting temperature. The pressure at which c/a reaches [Formula: see text] (≈10 GPa) is slightly affected by temperature. When this axial ratio is reached, we observed that single crystals of Zn, formed at high temperature, break into multiple poly-crystals. In addition, a noticeable change in the pressure dependence of c/a takes place at the same pressure. Both phenomena could be caused by an isomorphic second-order phase transition induced by pressure in Zn. The reported melt curve extends previous results from 24 to 135 GPa. The pressure dependence obtained for the melting temperature is accurately described up to 135 GPa by using a Simon-Glatzel equation: [Formula: see text], where P is the pressure in GPa. The determined melt curve agrees with previous low-pressure studies and with shock-wave experiments, with a melting temperature of 5060(30) K at 135 GPa. Finally, a thermal equation of state is reported, which at room-temperature agrees with the literature.

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Section: B X-ray Diffractionmentioning

confidence: 99%

High-pressure/high-temperature phase diagram of zinc

Errandonea

MacLeod

Ruiz‐Fuertes

et al. 2018

J. Phys.: Condens. Matter

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“…The same structural sequence is expected for arsenates having similar crystal structures. An archetypal case of this family is InVO4 [41] which under compression takes the crystal structure of InNbO4 [200] and InTaO4 [201]. It is known that these two compounds also undergo phase transitions which increase the oxygen anion coordination number around In and Nb (Ta) cations from six to eight.…”

Section: Common Trends Of Pressure-induced Phase Transitionsmentioning

confidence: 99%

Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates

Errandonea

Garg

2018

Progress in Materials Science

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120

143

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AVO4 orthovanadates are materials of fundamental and technological importance due to the large variety of functional properties exhibited by them. These materials have potential applications such as scintillators, thermophosphors, photocatalysts, and cathodoluminescence materials among others. They are also used as laser-host crystals.Studies at high pressures and temperatures are helpful for understanding the physical properties of the solid state, in particular, the phase behaviour of AVO4 materials. For instance, they have contributed to the understanding of the macroscopic properties of orthovanadates in terms of microscopic mechanisms. A great progress has been made in the last decade towards the study of the pressure-effects on the structural, vibrational, and electronic properties of AVO4 compounds. Thanks to the combination of experimental and theoretical studies, novel metastable structures with interesting * Corresponding author, Email: daniel.errandonea@uv.es, Fax: (34) 96 3543146, Tel.: (34) 96 354 4475 physical properties have been discovered and the high-pressure structural sequence followed by AVO4 oxides has been understood. In this article, we will review highpressure studies carried out on the phase behaviour of different AVO4 compounds. The studied materials include rare-earth orthovanadates and other compounds; for example, BiVO4, FeVO4, CrVO4, and InVO4. In particular, we will focus on discussing the results obtained by different research groups, who have extensively studied orthovanadates up to pressures exceeding 50 GPa. We will make a systematic presentation and discussion of the different results reported in the literature. In addition, with the aim of contributing to the improvement of the actual understanding of the high-pressure properties of ternary oxides, the high-pressure behaviour of orhovanadates will be compared with related compounds; including phosphates, chromates, and arsenates. The behaviour of nanomaterials under compression will also be briefly described and compared with their bulk counterpart. Finally, the implications of the reported studies on technological developments and geophysics will be commented and possible directions for the future studies will be proposed.

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“…Another interesting specificity of LiZn(IO 3 ) 3 , arising from its crystal structure, is the number of vacant sites and the zig-zag polyhedral chains running parallel to the a-axis (see Figure 3). Li + ionic conductivity [48,49] as well as highly anisotropic compression and thermal expansion are thus expected [50]. Other properties such as the bulk modulus could be estimated from empirical relations, assuming that compression is dominated by the ZnO 6 and LiO 6 octahedral units, from the Zn-O and Li-O bond distances and the formal charge of Zn and Li [51].…”

Section: Crystal Structurementioning

confidence: 99%

Synthesis, Characterization, and Crystal Structure Determination of a New Lithium Zinc Iodate Polymorph LiZn(IO3)3

et al. 2019

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Synthesis and characterization of anhydrous LiZn(IO3)3 powders prepared from an aqueous solution are reported. Morphological and compositional analyses were carried out by using scanning electron microscopy and energy-dispersive X-ray measurements. The synthesized powders exhibited a needle-like morphology after annealing at 400 °C. A crystal structure for the synthesized compound was proposed from powder X-ray diffraction and density-functional theory calculations. Rietveld refinements led to a monoclinic structure, which can be described with space group P21, number 4, and unit-cell parameters a = 21.874(9) Å, b = 5.171(2) Å, c = 5.433(2) Å, and  = 120.93(4)°. Density-functional theory calculations supported the same crystal structure. Infrared spectra were also collected, and the vibrations associated with the different modes were discussed. The non-centrosymmetric space group determined for this new polymorph of LiZn(IO3)3, the characteristics of its infrared absorption spectrum, and the observed second-harmonic generation suggest it is a promising infrared non-linear optical material.

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LiCrO2 Under Pressure: In-Situ Structural and Vibrational Studies

Cited by 9 publications

References 57 publications

High-pressure/high-temperature phase diagram of zinc

High-pressure/high-temperature phase diagram of zinc

Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates

Synthesis, Characterization, and Crystal Structure Determination of a New Lithium Zinc Iodate Polymorph LiZn(IO3)3

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