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Title: Synthesis of a polar ordered oxynitride perovskite

Abstract

For decades, numerous attempts have been made to produce polar oxynitride perovskites, where some of the oxygen is replaced by nitrogen, but a polar ordered oxynitride has never been demonstrated. Caracas and Cohen [Appl. Phys. Lett. 91, 092902 (2007)] studied possible ordered polar oxynitrides within density-functional theory (DFT) and found a few candidates that were predicted to be insulating and at least metastable. YSi O 2 N stood out with huge predicted polarization and nonlinear optic coefficients. In this study, we demonstrate the synthesis of perovskite-structured YSi O 2 N by using a combination of a diamond-anvil cell and in situ laser-heating techniques. Subsequent in situ x-ray diffraction, second-harmonic generation, and Raman-scattering measurements confirm that it is polar and a strong nonlinear optical material, with structure and properties similar to those predicted by DFT.

Authors:
; ; ; ; ; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
DOE - BASIC ENERGY SCIENCESDOE-NNSAFOREIGNU.S. OFFICE OF NAVAL RESEARCH
OSTI Identifier:
1372925
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 21; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
ENGLISH
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Vadapoo, Rajasekarakumar, Ahart, Muhtar, Somayazulu, Maddury, Holtgrewe, Nicholas, Meng, Yue, Konopkova, Zuzana, Hemley, Russell J., and Cohen, R. E. Synthesis of a polar ordered oxynitride perovskite. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.214120.
Vadapoo, Rajasekarakumar, Ahart, Muhtar, Somayazulu, Maddury, Holtgrewe, Nicholas, Meng, Yue, Konopkova, Zuzana, Hemley, Russell J., & Cohen, R. E. Synthesis of a polar ordered oxynitride perovskite. United States. doi:10.1103/PhysRevB.95.214120.
Vadapoo, Rajasekarakumar, Ahart, Muhtar, Somayazulu, Maddury, Holtgrewe, Nicholas, Meng, Yue, Konopkova, Zuzana, Hemley, Russell J., and Cohen, R. E. Thu . "Synthesis of a polar ordered oxynitride perovskite". United States. doi:10.1103/PhysRevB.95.214120.
@article{osti_1372925,
title = {Synthesis of a polar ordered oxynitride perovskite},
author = {Vadapoo, Rajasekarakumar and Ahart, Muhtar and Somayazulu, Maddury and Holtgrewe, Nicholas and Meng, Yue and Konopkova, Zuzana and Hemley, Russell J. and Cohen, R. E.},
abstractNote = {For decades, numerous attempts have been made to produce polar oxynitride perovskites, where some of the oxygen is replaced by nitrogen, but a polar ordered oxynitride has never been demonstrated. Caracas and Cohen [Appl. Phys. Lett. 91, 092902 (2007)] studied possible ordered polar oxynitrides within density-functional theory (DFT) and found a few candidates that were predicted to be insulating and at least metastable. YSi O 2 N stood out with huge predicted polarization and nonlinear optic coefficients. In this study, we demonstrate the synthesis of perovskite-structured YSi O 2 N by using a combination of a diamond-anvil cell and in situ laser-heating techniques. Subsequent in situ x-ray diffraction, second-harmonic generation, and Raman-scattering measurements confirm that it is polar and a strong nonlinear optical material, with structure and properties similar to those predicted by DFT.},
doi = {10.1103/PhysRevB.95.214120},
journal = {Physical Review B},
issn = {2469-9950},
number = 21,
volume = 95,
place = {United States},
year = {2017},
month = {6}
}

Works referenced in this record:

A First Transition Series Pseudotetrahedral Oxynitride Anion:  Synthesis and Characterization of Ba 2 VO 3 N
journal, April 2002

  • Clarke, Simon J.; Chalker, Paul R.; Holman, Jasper
  • Journal of the American Chemical Society, Vol. 124, Issue 13
  • DOI: 10.1021/ja0122896

Prediction of polar ordered oxynitride perovskites
journal, August 2007

  • Caracas, Razvan; Cohen, R. E.
  • Applied Physics Letters, Vol. 91, Issue 9
  • DOI: 10.1063/1.2776370

Perovskite-related oxynitrides – Recent developments in synthesis, characterisation and investigations of physical properties
journal, December 2009


Structure of Zr2ON2 by Neutron Powder Diffraction: The Absence of Nitride–Oxide Ordering
journal, September 1999

  • Clarke, S. J.; Michie, C. W.; Rosseinsky, M. J.
  • Journal of Solid State Chemistry, Vol. 146, Issue 2
  • DOI: 10.1006/jssc.1999.8372

Oxynitride Perovskites:  Synthesis and Structures of LaZrO 2 N, NdTiO 2 N, and LaTiO 2 N and Comparison with Oxide Perovskites
journal, January 2002

  • Clarke, Simon J.; Guinot, Benjamin P.; Michie, Charles W.
  • Chemistry of Materials, Vol. 14, Issue 1
  • DOI: 10.1021/cm010577v

Crystal structure and properties of YSiO 2 N
journal, March 2004


Local Atomic Ordering in BaTaO 2 N Studied by Neutron Pair Distribution Function Analysis and Density Functional Theory
journal, August 2007

  • Page, Katharine; Stoltzfus, Matthew W.; Kim, Young-Il
  • Chemistry of Materials, Vol. 19, Issue 16
  • DOI: 10.1021/cm0709673

Ternary and higher order rare-earth nitride materials: synthesis and characterization of ionic-covalent oxynitride powders
journal, February 2003


Electronic Tuning of Two Metals and Colossal Magnetoresistances in EuWO 1+ x N 2− x Perovskites
journal, April 2010

  • Yang, Minghui; Oró-Solé, Judith; Kusmartseva, Anna
  • Journal of the American Chemical Society, Vol. 132, Issue 13
  • DOI: 10.1021/ja910745b

Optical Harmonic Generation in Single Crystal BaTi O 3
journal, June 1964


Chemistry and applications of oxynitride perovskites
journal, January 2012

  • Fuertes, Amparo
  • Journal of Materials Chemistry, Vol. 22, Issue 8
  • DOI: 10.1039/c2jm13182j

Inorganic yellow-red pigments without toxic metals
journal, April 2000

  • Jansen, M.; Letschert, H. P.
  • Nature, Vol. 404, Issue 6781
  • DOI: 10.1038/35010082

New developments in laser-heated diamond anvil cell with in situ synchrotron x-ray diffraction at High Pressure Collaborative Access Team
journal, July 2015

  • Meng, Yue; Hrubiak, Rostislav; Rod, Eric
  • Review of Scientific Instruments, Vol. 86, Issue 7
  • DOI: 10.1063/1.4926895

Silicon Oxynitride: A Meteoritic Mineral
journal, October 1964


MnTaO 2 N: Polar LiNbO 3 -type Oxynitride with a Helical Spin Order
journal, November 2014

  • Tassel, Cédric; Kuno, Yoshinori; Goto, Yoshihiro
  • Angewandte Chemie International Edition
  • DOI: 10.1002/anie.201408483

Principles and Applications of Anion Order in Solid Oxynitrides
journal, August 2013

  • Attfield, J. Paul
  • Crystal Growth & Design, Vol. 13, Issue 10
  • DOI: 10.1021/cg4011168

Structurally frustrated polar nanoregions in BaTaO2N and the relationship between its high dielectric permittivity and that of BaTiO3
journal, March 2008

  • Withers, R. L.; Liu, Y.; Woodward, P.
  • Applied Physics Letters, Vol. 92, Issue 10
  • DOI: 10.1063/1.2890052

Large Coupled Magnetoresponses in EuNbO 2 N
journal, September 2008

  • Jorge, A. Belén; Oró-Solé, Judith; Bea, Ana M.
  • Journal of the American Chemical Society, Vol. 130, Issue 38
  • DOI: 10.1021/ja804139g

Optical Properties of the Perovskite Solid Solution LaTiO2N–ATiO3(A = Sr, Ba)
journal, March 2006

  • Cheviré, François; Tessier, Franck; Marchand, Roger
  • European Journal of Inorganic Chemistry, Vol. 2006, Issue 6
  • DOI: 10.1002/ejic.200500743

Possible ferroelectricity in perovskite oxynitride SrTaO2N epitaxial thin films
journal, May 2014

  • Oka, Daichi; Hirose, Yasushi; Kamisaka, Hideyuki
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep04987

Characterization of the Structural, Optical, and Dielectric Properties of Oxynitride Perovskites AMO 2 N (A = Ba, Sr, Ca; M = Ta, Nb)
journal, April 2004

  • Kim, Young-Il; Woodward, Patrick M.; Baba-Kishi, Karim Z.
  • Chemistry of Materials, Vol. 16, Issue 7
  • DOI: 10.1021/cm034756j

Equation of state of stishovite to lower mantle pressures
journal, February 2003

  • Andrault, Denis; Angel, Ross J.; Mosenfelder, Jed L.
  • American Mineralogist, Vol. 88, Issue 2-3
  • DOI: 10.2138/am-2003-2-307

First-principles and molecular-dynamics study of structure and bonding in perovskite-type oxynitrides AB O 2 N ( A = Ca, Sr, Ba; B = Ta, Nb)
journal, October 2008

  • Wolff, Holger; Dronskowski, Richard
  • Journal of Computational Chemistry, Vol. 29, Issue 13
  • DOI: 10.1002/jcc.20895

Crystal structure of YSiO2N and a reappraisal of the “vaterite” type, YBO3
journal, March 1977


Anomalous compression and equation of state of coesite
journal, June 2001

  • Angel, R. J.; Mosenfelder, J. L.; Shaw, C. S. J.
  • Physics of the Earth and Planetary Interiors, Vol. 124, Issue 1-2
  • DOI: 10.1016/S0031-9201(01)00184-4

Role of local disorder in the dielectric response of Ba Ta O 2 N
journal, May 2006


Strukturuntersuchungen an den Oxidnitriden SrTaO2N, CaTaO2N und LaTaON2 mittels Neutronen- und Röntgenbeugung
journal, July 2000


Photocatalytic Overall Water Splitting under Visible Light Using ATaO 2 N (A = Ca, Sr, Ba) and WO 3 in a IO 3 /I Shuttle Redox Mediated System
journal, April 2009

  • Higashi, Masanobu; Abe, Ryu; Takata, Tsuyoshi
  • Chemistry of Materials, Vol. 21, Issue 8
  • DOI: 10.1021/cm803145n