Title: Correlated High-Pressure Phase Sequence of VO2 under Strong Compression

Journal Article · · Journal of Physical Chemistry Letters
ORCiD logo [1];  [2];  [3];  [4];  [5];  [6];  [7];  [8];  [9];  [10]
  1. Center for High Pressure Science and Technology Advanced Research (HPSTAR), Changchun and Beijing (China); Hunan Univ., Changsha (China). School of Physics and Electronics
  2. Harbin Inst. of Technology (China)
  3. Center for High Pressure Science and Technology Advanced Research (HPSTAR), Changchun and Beijing (China)
  4. Jilin Univ., Changchun (China). State Key Lab. on Integrated Optoelectronics and College of Electronic Science and Engineering
  5. Chinese Academy of Sciences (CAS), Beijing (China). Inst. of High Energy Physics (IHEP)
  6. Univ. of Chicago, IL (United States). Center for Advanced Radiation Sources
  7. Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
  8. Center for High Pressure Science and Technology Advanced Research (HPSTAR), Changchun and Beijing (China); Carnegie Inst. of Washington, Washington, DC (United States). Geophysical Lab.
  9. Jilin Univ., Changchun (China). State Key Lab. on Integrated Optoelectronics and College of Electronic Science and Engineering; Rensselaer Polytechnic Inst., Troy, NY (United States). Dept. of Physics, Applied Physics and Astronomy; Beijing Computational Science Research Center (CSRC), Beijing (China)
  10. Center for High Pressure Science and Technology Advanced Research (HPSTAR), Changchun and Beijing (China); Harbin Inst. of Technology (China)
+ Show Author Affiliations

Understanding how the structures of a crystal behave under compression is a fundamental issue both for condensed matter physics and for geoscience. Traditional description of a crystal as the stacking of a unit cell with special symmetry has gained much success on the analysis of physical properties. Unfortunately, it is hard to reveal the relationship between the compressed phases. Taking the family of metal dioxides (MO2) as an example, the structural evolution, subject to fixed chemical formula and highly confined space, often appears as a set of random and uncorrelated events. In this work, we provide an alternative way to treat the crystal as the stacking of the coordination polyhedron and then discover a unified structure transition pattern, in our case VO2. X-ray diffraction (XRD) experiments and first-principles calculations show that the coordination increase happens only at one apex of the V-centered octahedron in an orderly fashion, leaving the base plane and the other apex topologically intact. The polyhedron evolves toward increasing their sharing, indicating a general rule for the chemical bonds of MO2 to give away the ionicity in exchange for covalency under pressure.

Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Organization:
National Natural Science Foundation of China (NSFC); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC02-06CH11357; FG02-94ER14466; SC0002623
OSTI ID:
1468622
Journal Information:
Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 9 Vol. 9; ISSN 1948-7185
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (37)

Polyhedral Structures with an Odd Number of Vertices: Nine-Coordinate Metal Compounds journal January 2008
Stereochemistry of Compounds with Coordination Number Ten journal July 2009
Some aspects of the stereochemistry of eight-coordinate complexes journal January 1972
Pressure-induced structural evolution of pyrite-type SiO2 journal April 2011
Theoretical and experimental evidence for the post-cotunnite phase transition in zirconia at high pressure journal December 2014
CALYPSO: A method for crystal structure prediction journal October 2012
Pressure–Temperature Phase Diagram of Vanadium Dioxide journal March 2017
An orbital explanation for Pauling's third rule journal September 1982
Nuclear Magnetic Resonance in Polycrystalline VO 2 journal February 1965
The equation of state of platinum to 660 GPa (6.6 Mbar) journal October 1989
Prediction of a hexagonal SiO2 phase affecting stabilities of MgSiO3 and CaSiO3 at multimegabar pressures journal January 2011
Prediction of 10-fold coordinated TiO 2 and SiO 2 structures at multimegabar pressures journal May 2015
Projector augmented-wave method journal December 1994
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators journal August 1995
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Elastic properties of potential superhard phases of RuO 2 journal April 2000
α − PbO 2 -type high-pressure polymorph of GeO 2 journal April 2003
High-pressure and high-temperature synthesis of the cubic Ti O 2 polymorph journal December 2004
Structural stability of silica at high pressures and temperatures journal February 2005
Coulomb correlations and orbital polarization in the metal-insulator transition of V O 2 journal February 2005
High-pressure behavior of TiO 2 as determined by experiment and theory journal April 2009
Phase relations and hardness trends of ZrO 2 phases at high pressure journal June 2010
Unusual compression behavior of TiO 2 polymorphs from first principles journal August 2010
Crystal structure prediction via particle-swarm optimization journal September 2010
Identification of post-pyrite phase transitions in SiO 2 by a genetic algorithm journal May 2011
VO 2 : Orbital competition, magnetism, and phase stability journal December 2012
Pressure-induced phase transitions and metallization in VO 2 journal March 2015
Pressure-induced cation-cation bonding in V 2 O 3 journal October 2015
High-pressure phases of VO 2 from the combination of Raman scattering and ab initio structural search journal January 2018
Theoretical and Experimental Evidence for a New Post-Cotunnite Phase of Titanium Dioxide with Significant Optical Absorption journal July 2011
Global Structural Optimization of Tungsten Borides journal March 2013
VO 2 : Peierls or Mott-Hubbard? A view from band theory journal May 1994
Generalized Gradient Approximation Made Simple journal October 1996
Experimental and Theoretical Identification of a New High-Pressure TiO 2 Polymorph journal December 2001
Orbital-Assisted Metal-Insulator Transition in VO 2 journal November 2005
The Pyrite-Type High-Pressure Form of Silica journal August 2005
Pa3 Modified Fluorite-Type Structures in Metal Dioxides at High Pressure journal February 1996

Cited By (3)

Structural, magnetic and electronic properties of CrO 2 at multimegabar pressures journal January 2018
Pressure induced superconductive 10-fold coordinated TaS 2 : a first-principles study journal November 2019
Oxygen Quadclusters in SiO 2 Glass above Megabar Pressures up to 160 GPa Revealed by X-Ray Raman Scattering journal December 2019

Similar Records

Synthesis and crystal structure of oxonitrate complexes Cs[VO{sub 2}(NO{sub 3}){sub 2}], Cs[MoO{sub 2}(NO{sub 3}){sub 3}], and MoO{sub 2}(NO{sub 3}){sub 2}
Journal Article · 2010 · Crystallography Reports · OSTI ID:22051208
Structural transformations in the Na{sub 4+x}VO(PO{sub 4}){sub 2} vanadylphosphates
Journal Article · 2006 · Journal of Solid State Chemistry · OSTI ID:20905424
+2 more
Structural, luminescence, and electronic properties of the alkaline metal-strontium cyclotetravanadates M{sub 2}Sr(VO{sub 3}){sub 4} (M=Na, K, Rb, Cs)
Journal Article · 2005 · Physical Review. B, Condensed Matter and Materials Physics · OSTI ID:20719629
+11 more

Related Subjects

36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY