Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na3OBr and Na4OI2

Wang, Yonggang; Wen, Ting; Park, Changyong; Kenney-Benson, Curtis; Pravica, Michael; Yang, Wenge; Zhao, Yusheng

doi:10.1063/1.4940020

Title: Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na₃OBr and Na₄OI₂

Abstract

The structure stability under high pressure and thermal expansion behavior of Na₃OBr and Na₄OI₂, two prototypes of alkali-metal-rich antiperovskites, were investigated by in situ synchrotron X-ray diffraction techniques under high pressure and low temp. Both are soft materials with bulk modulus of 58.6 GPa and 52.0 GPa for Na₃OBr and Na₄OI₂, resp. The cubic Na₃OBr structure and tetragonal Na₄OI₂ with intergrowth K₂NiF₄ structure are stable under high pressure up to 23 GPa. Although being a characteristic layered structure, Na₄OI₂ exhibits nearly isotropic compressibility. Neg. thermal expansion was obsd. at low temp. range (20-80 K) in both transition-metal-free antiperovskites for the first time. The robust high pressure structure stability was examined. and confirmed by first-principles calculations. among various possible polymorphisms qualitatively. The results provide in-depth understanding of the neg. thermal expansion and robust crystal structure stability of these antiperovskite systems and their potential applications.

Authors:

Wang, Yonggang ^[1]; Wen, Ting ^[2];

^[3];

^[3]; Pravica, Michael ^[4]; Yang, Wenge ^[3]; Zhao, Yusheng ^[4]

Univ. of Nevada, Las Vegas, NV (United States); Huanghe Science and Technology College, Henan (China); Carnegie Inst. of Washington, Argonne, IL (United States)
Huanghe Science and Technology College, Henan (China)
Carnegie Inst. of Washington, Argonne, IL (United States)
Univ. of Nevada, Las Vegas, NV (United States)

Publication Date:: Thu Jan 14 00:00:00 EST 2016

Research Org.:: Univ. of Nevada, Las Vegas, NV (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA), Office of Defense Science (NA-113)

OSTI Identifier:: 1332788

Grant/Contract Number:: NA0001982

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 119; Journal Issue: 2; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; sodium; crystal structure; high pressure; thermal expansion; x-ray diffraction

Citation Formats


                    Wang, Yonggang, Wen, Ting, Park, Changyong, Kenney-Benson, Curtis, Pravica, Michael, Yang, Wenge, and Zhao, Yusheng. Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na3OBr and Na4OI2.  United States: N. p., 2016. 
Web.  doi:10.1063/1.4940020.

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                    Wang, Yonggang, Wen, Ting, Park, Changyong, Kenney-Benson, Curtis, Pravica, Michael, Yang, Wenge, & Zhao, Yusheng. Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na3OBr and Na4OI2.  United States.  https://doi.org/10.1063/1.4940020

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                    Wang, Yonggang, Wen, Ting, Park, Changyong, Kenney-Benson, Curtis, Pravica, Michael, Yang, Wenge, and Zhao, Yusheng. Thu .  
"Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na3OBr and Na4OI2".  United States.  https://doi.org/10.1063/1.4940020.  https://www.osti.gov/servlets/purl/1332788.

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@article{osti_1332788,

  title        = {Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na3OBr and Na4OI2},

  author       = {Wang, Yonggang and Wen, Ting and Park, Changyong and Kenney-Benson, Curtis and Pravica, Michael and Yang, Wenge and Zhao, Yusheng},

  abstractNote = {The structure stability under high pressure and thermal expansion behavior of Na3OBr and Na4OI2, two prototypes of alkali-metal-rich antiperovskites, were investigated by in situ synchrotron X-ray diffraction techniques under high pressure and low temp. Both are soft materials with bulk modulus of 58.6 GPa and 52.0 GPa for Na3OBr and Na4OI2, resp. The cubic Na3OBr structure and tetragonal Na4OI2 with intergrowth K2NiF4 structure are stable under high pressure up to 23 GPa. Although being a characteristic layered structure, Na4OI2 exhibits nearly isotropic compressibility. Neg. thermal expansion was obsd. at low temp. range (20-80 K) in both transition-metal-free antiperovskites for the first time. The robust high pressure structure stability was examined. and confirmed by first-principles calculations. among various possible polymorphisms qualitatively. The results provide in-depth understanding of the neg. thermal expansion and robust crystal structure stability of these antiperovskite systems and their potential applications.},

  doi          = {10.1063/1.4940020},

  journal      = {Journal of Applied Physics},

  number       = 2,

  volume       = 119,

  place        = {United States},

  year         = {Thu Jan 14 00:00:00 EST 2016},

  month        = {Thu Jan 14 00:00:00 EST 2016}

}

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Title: Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na3OBr and Na4OI2

Abstract

Citation Formats

Chemical Structures and Performance of Perovskite Oxides journal, July 2001

New Light on an Old Story: Perovskites Go Solar journal, December 2013

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Title: Robust high pressure stability and negative thermal expansion in sodium-rich antiperovskites Na₃OBr and Na₄OI₂

Chemical Structures and Performance of Perovskite Oxides
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New Light on an Old Story: Perovskites Go Solar
journal, December 2013

Mn-based antiperovskite functional materials: Review of research
journal, June 2013

Research Progress on Ni-Based Antiperovskite Compounds
journal, January 2012

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The study of negative thermal expansion and magnetic evolution in antiperovskite compounds Cu _{0.8- x} Sn _x Mn _0.2 NMn ₃ (0 ≤ x ≤ 0.3)
journal, February 2012

Negative Thermal Expansion and Magnetic Transition in Anti-Perovskite Structured Mn3Zn1−xSnxN Compounds: Rapid Communications of the American Ceramic Society
journal, August 2010

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Low-temperature negative thermal expansion of the antiperovskite manganese nitride Mn3CuN codoped with Ge and Si
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Negative thermal expansion in functional materials: controllable thermal expansion by chemical modifications
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journal, January 1999

Two Decades of Negative Thermal Expansion Research: Where Do We Stand?
journal, June 2012

Negative Thermal Expansion from 0.3 to 1050 Kelvin in ZrW2O8
journal, April 1996

Systematic and Controllable Negative, Zero, and Positive Thermal Expansion in Cubic Zr _{1– x} Sn _x Mo ₂ O ₈
journal, August 2013

Toward an Understanding of the Local Origin of Negative Thermal Expansion in ZrW ₂ O ₈ : Limits and Inconsistencies of the Tent and Rigid Unit Mode Models
journal, June 2014

Colossal Positive and Negative Thermal Expansion in the Framework Material Ag3[Co(CN)6]
journal, February 2008

Negative thermal expansion of ReO3 in the extended temperature range
journal, June 2009

Pronounced Negative Thermal Expansion from a Simple Structure: Cubic ScF ₃
journal, November 2010

Negative thermal expansion in Ge-free antiperovskite manganese nitrides: Tin-doping effect
journal, January 2008

Giant negative thermal expansion in antiperovskite manganese nitrides
journal, April 2011

Giant negative thermal expansion in Ge-doped anti-perovskite manganese nitrides
journal, December 2005

Negative thermal expansion and nearly zero temperature coefficient of resistivity in anti-perovskite manganese nitride Mn3CuN co-doped with Ag and Sn
journal, November 2012

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journal, September 2011

New developments in micro-X-ray diffraction and X-ray absorption spectroscopy for high-pressure research at 16-BM-D at the Advanced Photon Source
journal, July 2015

First principles methods using CASTEP
journal, January 2005

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980

Finite Elastic Strain of Cubic Crystals
journal, June 1947

Anharmonicity and phase stability of antiperovskite ${Li}_{3} OCl$
journal, June 2015

Antiperovskites with Exceptional Functionalities
journal, November 2019

Electronic structure, thermomechanical and phonon properties of inverse perovskite oxide (Na ₃ OCl): An ab initio study
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