High-pressure Synthesis of the BiVO3 perovskite

Klein, R. A.; Altman, A. B.; Saballos, R. J.; Walsh, J. P.  S.; Tamerius, A. D.; Meng, Y.; Puggioni, D.; Jacobsen, S. D.; Rondinelli, J. M.; Freedman, D. E.

doi:10.1103/PhysRevMaterials.3.064411

Title: High-pressure Synthesis of the BiVO₃ perovskite

Abstract

We report the high-pressure, high-temperature synthesis of BiVO₃, a cubic perovskite that thus far has remained inaccessible under ambient pressure conditions. This material was created at ~25 GPa and 1500 K in a laser-heated diamond-anvil cell and recovered it to ambient pressure and temperature. Our synthetic approach circumvents the oxidative chemistry that, at ambient pressures, previously rendered the cubic BiVO₃ perovskite inaccessible. We find through density-functional theory calculations that this material is a unique metallic and antiferromagnetic transition-metal oxide.

Authors:

Klein, R. A. ^[1]; Altman, A. B. ^[1]; Saballos, R. J. ^[2]; Walsh, J. P. S. ^[1]; Tamerius, A. D. ^[1]; Meng, Y. ^[3]; Puggioni, D. ^[2]; Jacobsen, S. D. ^[4]; Rondinelli, J. M. ^[2]; Freedman, D. E. ^[1]

Northwestern Univ., Evanston, IL (United States). Dept. of Chemistry
Northwestern Univ., Evanston, IL (United States). Dept. of Materials Science and Engineering
Argonne National Lab. (ANL), Argonne, IL (United States). X-ray Science Division, HPCAT
Northwestern Univ., Evanston, IL (United States). Dept. of Earth and Planetary Sciences

Publication Date:: Thu Jun 20 00:00:00 EDT 2019

Research Org.:: Argonne National Laboratory (ANL), Argonne, IL (United States); Northwestern Univ., Evanston, IL (United States); George Washington Univ., Washington, DC (United States)

Sponsoring Org.:: Air Force Research Laboratory (AFRL), Air Force Office of Scientific Research (AFOSR); U.S. Army Research Laboratory, U.S. Army Research Office (ARO); National Science Foundation (NSF); David and Lucile Packard Foundation; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; Northwestern University; USDOE National Nuclear Security Administration (NNSA), Office of Defense Programs (DP)

OSTI Identifier:: 1562272

Alternate Identifier(s):: OSTI ID: 1546365; OSTI ID: 1594979

Grant/Contract Number:: AC02-06CH11357; FA9550-17-1-0247; W911NF-18-1-0006 P00001; TG-DMR110085; DMR-1729303; W911NF-15-1-0017; NSF DMR-1720139; DMR-1508577; NSF ECCS-1542205

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Volume: 3; Journal Issue: 6; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Klein, R. A., Altman, A. B., Saballos, R. J., Walsh, J. P.  S., Tamerius, A. D., Meng, Y., Puggioni, D., Jacobsen, S. D., Rondinelli, J. M., and Freedman, D. E. High-pressure Synthesis of the BiVO3 perovskite.  United States: N. p., 2019. 
Web.  doi:10.1103/PhysRevMaterials.3.064411.

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                    Klein, R. A., Altman, A. B., Saballos, R. J., Walsh, J. P.  S., Tamerius, A. D., Meng, Y., Puggioni, D., Jacobsen, S. D., Rondinelli, J. M., & Freedman, D. E. High-pressure Synthesis of the BiVO3 perovskite.  United States.  https://doi.org/10.1103/PhysRevMaterials.3.064411

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                    Klein, R. A., Altman, A. B., Saballos, R. J., Walsh, J. P.  S., Tamerius, A. D., Meng, Y., Puggioni, D., Jacobsen, S. D., Rondinelli, J. M., and Freedman, D. E. Thu .  
"High-pressure Synthesis of the BiVO3 perovskite".  United States.  https://doi.org/10.1103/PhysRevMaterials.3.064411.  https://www.osti.gov/servlets/purl/1562272.

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@article{osti_1562272,

  title        = {High-pressure Synthesis of the BiVO3 perovskite},

  author       = {Klein, R. A. and Altman, A. B. and Saballos, R. J. and Walsh, J. P.  S. and Tamerius, A. D. and Meng, Y. and Puggioni, D. and Jacobsen, S. D. and Rondinelli, J. M. and Freedman, D. E.},

  abstractNote = {We report the high-pressure, high-temperature synthesis of BiVO3, a cubic perovskite that thus far has remained inaccessible under ambient pressure conditions. This material was created at ~25 GPa and 1500 K in a laser-heated diamond-anvil cell and recovered it to ambient pressure and temperature. Our synthetic approach circumvents the oxidative chemistry that, at ambient pressures, previously rendered the cubic BiVO3 perovskite inaccessible. We find through density-functional theory calculations that this material is a unique metallic and antiferromagnetic transition-metal oxide.},

  doi          = {10.1103/PhysRevMaterials.3.064411},

  journal      = {Physical Review Materials},

  number       = 6,

  volume       = 3,

  place        = {United States},

  year         = {Thu Jun 20 00:00:00 EDT 2019},

  month        = {Thu Jun 20 00:00:00 EDT 2019}

}

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https://doi.org/10.1103/PhysRevMaterials.3.064411

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Cited by: 6 works

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Figures / Tables:

FIG. 1: Bragg peaks from the phase appear in the PXRD patterns after heating the Bi-V-O sample at high pressure (λ = 0.406 63 Å). The temperature increases as indicated by the color of the patterns and by the colored arrow (red is high temperature). Stars mark the position ofmore »

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Design of a multifunctional polar metal via first-principles high-throughput structure screening
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Communications Materials, Vol. 1, Issue 1
DOI: 10.1038/s43246-019-0005-6

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arXiv
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Title: High-pressure Synthesis of the BiVO3 perovskite

Abstract

Citation Formats

Figures / Tables:

Visualizing the Role of Bi 6s “Lone Pairs” in the Off-Center Distortion in Ferromagnetic BiMnO 3 journal, September 2001

Materials discovery at high pressures journal, February 2017

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides journal, September 1976

Creating Binary Cu–Bi Compounds via High-Pressure Synthesis: A Combined Experimental and Theoretical Study journal, May 2017

Magnetic and crystal structures of BiCrO3 journal, May 2010

Phase Diagrams of Arsenic, Antimony, and Bismuth at Pressures up to 70 kbars journal, July 1963

Preparation and properties of SrCrO3 journal, August 1967

High pressure synthesis, crystal structure and physical properties of a new Ni(ii) perovskite BiNiO3 journal, October 2002

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells journal, May 2009

Water Splitting into H 2 and O 2 on Alkali Tantalate Photocatalysts ATaO 3 (A = Li, Na, and K) journal, May 2001

Polar and nonpolar phases of BiMO3: A review journal, November 2012

CaCrO 3 : An Anomalous Antiferromagnetic Metallic Oxide journal, October 2008

Assessing the SCAN functional for itinerant electron ferromagnets journal, September 2018

High-pressure discovery of β-NiBi journal, January 2017

Finite Elastic Strain of Cubic Crystals journal, June 1947

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Orbital-ordering driven structural distortion in metallic SrCrO 3 journal, September 2009

Superconductivity at 93 K in a new mixed-phase Y-Ba-Cu-O compound system at ambient pressure journal, March 1987

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

BiVO 3 : A Bi-based material with promising uv-visible light absorption properties journal, October 2017

Magnetic order, transport and infrared optical properties in the A CrO 3 system ( A = Ca, Sr, and Pb) journal, September 2011

Structure Determination of Ferromagnetic Perovskite BiMnO3 journal, July 1999

The Compressibility of Media under Extreme Pressures journal, September 1944

First-principles investigation of the ground state, structural phase transition, and magnetic ordering of strained BiVO 3 journal, February 2019

Microstrain Sensitivity of Orbital and Electronic Phase Separation in SrCrO 3 journal, December 2007

The mineralogy and chemistry of the lower mantle: an implication of the ultrahigh-pressure phase relations in the system MgOFeOSiO2 journal, February 1984

Complex vs Band Formation in Perovskite Oxides journal, March 1965

Magnetic properties of solid solutions between BiCrO 3 and BiGaO 3 with perovskite structures journal, April 2015

Lattice effects and magnetic structure in the layered colossal magnetoresistance manganite La 2 − 2 x Sr 1 + 2 x Mn 2 O 7 , x = 0.3 journal, April 1999

Photocatalytic water splitting using semiconductor particles: History and recent developments journal, December 2011

First-principles study of the cubic perovskites Bi M O 3 ( M = Al , Ga, In, and Sc) journal, June 2007

Nomenclature of the perovskite supergroup: A hierarchical system of classification based on crystal structure and composition journal, June 2017

Antiferromagnetic correlations in the metallic strongly correlated transition metal oxide LaNiO3 journal, January 2018

Synthesis peculiarities of BiVO3 perovskite journal, July 2013

The atomic structure of BiFeO3 journal, May 1969

Itinerant Antiferromagnetism in RuO 2 journal, February 2017

Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism journal, November 2018

Identification of electronic state in perovskite CaCr O 3 by high-pressure studies journal, October 2015

Anomalous Electronic State in CaCrO 3 and SrCrO 3 journal, February 2006

Discovery of bridgmanite, the most abundant mineral in Earth, in a shocked meteorite journal, November 2014

Die Gesetze der Krystallochemie journal, May 1926

Metallic oxides journal, January 1971

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Discovery of a Superconducting Cu-Bi Intermetallic Compound by High-Pressure Synthesis journal, September 2016

Electronic structure of an antiferromagnetic metal: CaCrO 3 journal, April 2011

G -type antiferromagnetic order in the metallic oxide LaC u 3 C r 4 O 12 journal, January 2017

Crystal and magnetic structure of Ca 3 Ru 2 O 7 journal, August 2005

The classification of tilted octahedra in perovskites journal, November 1972

The Chemical Imagination at Work inVery Tight Places journal, May 2007

BiScO 3 : Centrosymmetric BiMnO 3 -type Oxide journal, January 2006

Multiferroics: a magnetic twist for ferroelectricity journal, January 2007

A profile refinement method for nuclear and magnetic structures journal, June 1969

Advances in the Physics of High-Temperature Superconductivity journal, April 2000

Neutron Powder Diffraction Study on the Crystal and Magnetic Structures of BiCoO3 journal, February 2006

Structural and physical properties of BiVO3 conference, January 2014

Discovery of FeBi 2 journal, October 2016

The electronic structure of a weakly correlated antiferromagnetic metal, SrCrO 3 : first-principles calculations journal, May 2011

Multiferroics: Different ways to combine magnetism and ferroelectricity journal, November 2006

Phase transformations and their bearing on the constitution and dynamics of the mantle journal, August 1991

Multiferroic and magnetoelectric materials journal, August 2006

Magnetocapacitance effect in multiferroic BiMnO 3 journal, May 2003

Superconductivity above 150 K in HgBa2Ca2Cu3O8+δ at high pressures journal, September 1993

Perovskites: The Emergence of a New Era for Low-Cost, High-Efficiency Solar Cells journal, October 2013

Anomalous Antiferromagnetism in Metallic RuO 2 Determined by Resonant X-ray Scattering journal, January 2019

Design of a multifunctional polar metal via first-principles high-throughput structure screening journal, February 2020

Design of a multifunctional polar metal via first-principles high-throughput structure screening text, January 2019

Title: High-pressure Synthesis of the BiVO₃ perovskite

Visualizing the Role of Bi 6s “Lone Pairs” in the Off-Center Distortion in Ferromagnetic BiMnO ₃
journal, September 2001

Materials discovery at high pressures
journal, February 2017

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

Creating Binary Cu–Bi Compounds via High-Pressure Synthesis: A Combined Experimental and Theoretical Study
journal, May 2017

Magnetic and crystal structures of BiCrO3
journal, May 2010

Phase Diagrams of Arsenic, Antimony, and Bismuth at Pressures up to 70 kbars
journal, July 1963

Preparation and properties of SrCrO3
journal, August 1967

High pressure synthesis, crystal structure and physical properties of a new Ni(ii) perovskite BiNiO3
journal, October 2002

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
journal, May 2009

Water Splitting into H ₂ and O ₂ on Alkali Tantalate Photocatalysts ATaO ₃ (A = Li, Na, and K)
journal, May 2001

Polar and nonpolar phases of BiMO3: A review
journal, November 2012

${CaCrO}_{3}$ : An Anomalous Antiferromagnetic Metallic Oxide
journal, October 2008

Assessing the SCAN functional for itinerant electron ferromagnets
journal, September 2018

High-pressure discovery of β-NiBi
journal, January 2017

Finite Elastic Strain of Cubic Crystals
journal, June 1947

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Orbital-ordering driven structural distortion in metallic ${SrCrO}_{3}$
journal, September 2009

Superconductivity at 93 K in a new mixed-phase Y-Ba-Cu-O compound system at ambient pressure
journal, March 1987

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

${BiVO}_{3}$ : A Bi-based material with promising uv-visible light absorption properties
journal, October 2017

Magnetic order, transport and infrared optical properties in the $A$ CrO $_{3}$ system ( $A$ $=$ Ca, Sr, and Pb)
journal, September 2011

Structure Determination of Ferromagnetic Perovskite BiMnO3
journal, July 1999

The Compressibility of Media under Extreme Pressures
journal, September 1944

First-principles investigation of the ground state, structural phase transition, and magnetic ordering of strained BiVO ₃
journal, February 2019

Microstrain Sensitivity of Orbital and Electronic Phase Separation in ${SrCrO}_{3}$
journal, December 2007

The mineralogy and chemistry of the lower mantle: an implication of the ultrahigh-pressure phase relations in the system MgOFeOSiO2
journal, February 1984

Complex vs Band Formation in Perovskite Oxides
journal, March 1965

Magnetic properties of solid solutions between BiCrO ₃ and BiGaO ₃ with perovskite structures
journal, April 2015

Lattice effects and magnetic structure in the layered colossal magnetoresistance manganite ${La}_{2 - 2 x} {Sr}_{1 + 2 x} {Mn}_{2} O_{7}, x = 0.3$
journal, April 1999

Photocatalytic water splitting using semiconductor particles: History and recent developments
journal, December 2011

First-principles study of the cubic perovskites $Bi M O_{3}$ ( $M = Al$ , Ga, In, and Sc)
journal, June 2007

Nomenclature of the perovskite supergroup: A hierarchical system of classification based on crystal structure and composition
journal, June 2017

Antiferromagnetic correlations in the metallic strongly correlated transition metal oxide LaNiO3
journal, January 2018

Synthesis peculiarities of BiVO3 perovskite
journal, July 2013

The atomic structure of BiFeO3
journal, May 1969

Itinerant Antiferromagnetism in ${RuO}_{2}$
journal, February 2017

Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism
journal, November 2018

Identification of electronic state in perovskite $CaCr O_{3}$ by high-pressure studies
journal, October 2015

Anomalous Electronic State in ${CaCrO}_{3}$ and ${SrCrO}_{3}$
journal, February 2006

Discovery of bridgmanite, the most abundant mineral in Earth, in a shocked meteorite
journal, November 2014

Die Gesetze der Krystallochemie
journal, May 1926

Metallic oxides
journal, January 1971

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Discovery of a Superconducting Cu-Bi Intermetallic Compound by High-Pressure Synthesis
journal, September 2016

Electronic structure of an antiferromagnetic metal: CaCrO $_{3}$
journal, April 2011

$G$ -type antiferromagnetic order in the metallic oxide $LaC u_{3} C r_{4} O_{12}$
journal, January 2017

Crystal and magnetic structure of ${Ca}_{3} {Ru}_{2} O_{7}$
journal, August 2005

The classification of tilted octahedra in perovskites
journal, November 1972

The Chemical Imagination at Work inVery Tight Places
journal, May 2007

BiScO ₃ : Centrosymmetric BiMnO ₃ -type Oxide
journal, January 2006

Multiferroics: a magnetic twist for ferroelectricity
journal, January 2007

A profile refinement method for nuclear and magnetic structures
journal, June 1969

Advances in the Physics of High-Temperature Superconductivity
journal, April 2000

Neutron Powder Diffraction Study on the Crystal and Magnetic Structures of BiCoO₃
journal, February 2006

Structural and physical properties of BiVO3
conference, January 2014

Discovery of FeBi ₂
journal, October 2016

The electronic structure of a weakly correlated antiferromagnetic metal, SrCrO ₃ : first-principles calculations
journal, May 2011

Multiferroics: Different ways to combine magnetism and ferroelectricity
journal, November 2006

Phase transformations and their bearing on the constitution and dynamics of the mantle
journal, August 1991

Multiferroic and magnetoelectric materials
journal, August 2006

Magnetocapacitance effect in multiferroic ${BiMnO}_{3}$
journal, May 2003

Superconductivity above 150 K in HgBa2Ca2Cu3O8+δ at high pressures
journal, September 1993

Perovskites: The Emergence of a New Era for Low-Cost, High-Efficiency Solar Cells
journal, October 2013

Anomalous Antiferromagnetism in Metallic ${RuO}_{2}$ Determined by Resonant X-ray Scattering
journal, January 2019

Design of a multifunctional polar metal via first-principles high-throughput structure screening
journal, February 2020

Design of a multifunctional polar metal via first-principles high-throughput structure screening
text, January 2019