Composition, response to pressure, and negative thermal expansion in MIIBIVF6 (M = Ca, Mg; B = Zr, Nb) [Composition, response to pressure, and negative thermal expansion in AIIBIVF6; A - Ca, Mg, B - Zr, Nb]

Hester, Brett R.; Hancock, Justin C.; Lapidus, Saul H.; Wilkinson, Angus P.

doi:10.1021/acs.chemmater.6b04809

Title: Composition, response to pressure, and negative thermal expansion in M^IIB^IVF₆ (M = Ca, Mg; B = Zr, Nb) [Composition, response to pressure, and negative thermal expansion in A^IIB^IVF₆; A - Ca, Mg, B - Zr, Nb]

Journal Article · Tue Dec 27 00:00:00 EST 2016 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.6b04809· OSTI ID:1364648

Hester, Brett R. ^[1]; Hancock, Justin C. ^[2]; Lapidus, Saul H. ^[3];

^[1]

Georgia Inst. of Technology, Atlanta, GA (United States)
Georgia Inst. of Technology, Atlanta, GA (United States); Northwestern Univ., Evanston, IL (United States)
Argonne National Lab. (ANL), Lemont, IL (United States)

CaZrF₆ has recently been shown to combine strong negative thermal expansion (NTE) over a very wide temperature range (at least 10–1000 K) with optical transparency from mid-IR into the UV range. Variable-temperature and high-pressure diffraction has been used to determine how the replacement of calcium by magnesium and zirconium by niobium(IV) modifies the phase behavior and physical properties of the compound. Similar to CaZrF₆, CaNbF₆ retains a cubic ReO₃-type structure down to 10 K and displays NTE up until at least 900 K. It undergoes a reconstructive phase transition upon compression to ~400 MPa at room temperature and pressure-induced amorphization above ~4 GPa. Prior to the first transition, it displays very strong pressure-induced softening. MgZrF₆ adopts a cubic (Fm$$\bar{3}$$m) structure at 300 K and undergoes a symmetry-lowering phase transition involving octahedral tilts at ~100 K. Immediately above this transition, it shows modest NTE. Its’ thermal expansion increases upon heating, crossing through zero at ~500 K. Unlike CaZrF₆ and CaNbF₆, it undergoes an octahedral tilting transition upon compression (~370 MPa) prior to a reconstructive transition at ~1 GPa. Cubic MgZrF₆ displays both pressure-induced softening and stiffening upon heating. MgNbF₆ is cubic (Fm$$\bar{3}$$m) at room temperature, but it undergoes a symmetry-lowering octahedral tilting transition at ~280 K. It does not display NTE within the investigated temperature range (100–950 K). Furthermore the replacement of Zr(IV) by Nb(IV) leads to minor changes in phase behavior and properties, the replacement of the calcium by the smaller and more polarizing magnesium leads to large changes in both phase behavior and thermal expansion.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22), Scientific User Facilities Division; National Science Foundation (NSF)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1364648

Journal Information:: Chemistry of Materials, Vol. 29, Issue 2; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 30 works

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References (52)

Two Decades of Negative Thermal Expansion Research: Where Do We Stand? Lind, Cora Materials, Vol. 5, Issue 12 https://doi.org/10.3390/ma5061125	journal	June 2012
Negative thermal expansion: a review Miller, W.; Smith, C. W.; Mackenzie, D. S. Journal of Materials Science, Vol. 44, Issue 20 https://doi.org/10.1007/s10853-009-3692-4	journal	July 2009
Negative stiffness in ZrW ₂ O ₈ inclusions as a result of thermal stress Romao, Carl P.; White, Mary Anne Applied Physics Letters, Vol. 109, Issue 3 https://doi.org/10.1063/1.4959094	journal	July 2016
Zirconium tungstate/polymer nanocomposites: Challenges and opportunities Lind, Cora; Coleman, Maria R.; Kozy, Leah C. physica status solidi (b), Vol. 248, Issue 1 https://doi.org/10.1002/pssb.201083967	journal	August 2010
Phase transformation and thermal expansion of Cu/ZrW ₂ O ₈ metal matrix composites Holzer, Hermann; Dunand, David C. Journal of Materials Research, Vol. 14, Issue 3 https://doi.org/10.1557/JMR.1999.0104	journal	March 1999
Thermal Expansion Reduction in Alumina-Toughened Zirconia by Incorporation of Zirconium Tungstate and Aluminum Tungstate Romao, Carl P.; Marinkovic, Bojan A.; Werner-Zwanziger, Ulrike Journal of the American Ceramic Society, Vol. 98, Issue 9 https://doi.org/10.1111/jace.13675	journal	June 2015
Negative thermal expansion materials: technological key for control of thermal expansion Takenaka, Koshi Science and Technology of Advanced Materials, Vol. 13, Issue 1 https://doi.org/10.1088/1468-6996/13/1/013001	journal	February 2012
Copper-Based Conductive Composites with Tailored Thermal Expansion Della Gaspera, Enrico; Tucker, Ryan; Star, Kurt ACS Applied Materials & Interfaces, Vol. 5, Issue 21 https://doi.org/10.1021/am403227c	journal	October 2013
Copper-zirconium tungstate composites exhibiting low and negative thermal expansion influenced by reinforcement phase transformations Balch, Dorian K.; Dunand, David C. Metallurgical and Materials Transactions A, Vol. 35, Issue 13 https://doi.org/10.1007/s11661-004-1019-2	journal	March 2004
A cautionary tale on the use of GE-7031 varnish: low-temperature thermal expansion studies of ScF ₃ Morelock, Cody R.; Suchomel, Matthew R.; Wilkinson, Angus P. Journal of Applied Crystallography, Vol. 46, Issue 3 https://doi.org/10.1107/S0021889813005955	journal	April 2013
Negative thermal expansion and associated anomalous physical properties: review of the lattice dynamics theoretical foundation Dove, Martin T.; Fang, Hong Reports on Progress in Physics, Vol. 79, Issue 6 https://doi.org/10.1088/0034-4885/79/6/066503	journal	May 2016
Pressure-Induced Amorphization and Negative Thermal Expansion in ZrW2O8 Perottoni, C. A. Science, Vol. 280, Issue 5365 https://doi.org/10.1126/science.280.5365.886	journal	May 1998
Pressure-induced structural phase transitions and amorphization in selected molybdates and tungstates Maczka, M.; Souza Filho, A. G.; Paraguassu, W. Progress in Materials Science, Vol. 57, Issue 7 https://doi.org/10.1016/j.pmatsci.2012.01.001	journal	September 2012
In situ high-pressure synchrotron x-ray diffraction study of ${Sc}_{2} W_{3} O_{12}$ at up to 10 GPa Varga, Tamas; Wilkinson, Angus P.; Lind, Cora Physical Review B, Vol. 71, Issue 21 https://doi.org/10.1103/PhysRevB.71.214106	journal	June 2005
Pressure-induced amorphization of cubic $Zr W_{2} O_{8}$ studied in situ and ex situ by synchrotron x-ray diffraction and absorption Varga, Tamas; Wilkinson, Angus P.; Jupe, Andrew C. Physical Review B, Vol. 72, Issue 2 https://doi.org/10.1103/PhysRevB.72.024117	journal	July 2005
Large Negative Thermal Expansion and Anomalous Behavior on Compression in Cubic ReO ₃ -Type A ^II B ^IV F ₆ : CaZrF ₆ and CaHfF ₆ Hancock, Justin C.; Chapman, Karena W.; Halder, Gregory J. Chemistry of Materials, Vol. 27, Issue 11 https://doi.org/10.1021/acs.chemmater.5b00662	journal	May 2015
Giant Negative Thermal Expansion in Bonded MnCoGe-Based Compounds with Ni ₂ In-Type Hexagonal Structure Zhao, Ying-Ying; Hu, Feng-Xia; Bao, Li-Fu Journal of the American Chemical Society, Vol. 137, Issue 5 https://doi.org/10.1021/ja510693a	journal	January 2015
Colossal negative thermal expansion in BiNiO3 induced by intermetallic charge transfer Azuma, Masaki; Chen, Wei-tin; Seki, Hayato Nature Communications, Vol. 2, Issue 1 https://doi.org/10.1038/ncomms1361	journal	June 2011
The Role of Spontaneous Polarization in the Negative Thermal Expansion of Tetragonal PbTiO ₃ -Based Compounds Chen, Jun; Nittala, Krishna; Forrester, Jennifer S. Journal of the American Chemical Society, Vol. 133, Issue 29 https://doi.org/10.1021/ja2046292	journal	July 2011
Large negative thermal expansion in non-perovskite lead-free ferroelectric Sn ₂ P ₂ S ₆ Rong, Yangchun; Li, Menglei; Chen, Jun Physical Chemistry Chemical Physics, Vol. 18, Issue 8 https://doi.org/10.1039/C6CP00011H	journal	January 2016
Magnetically driven negative thermal expansion in antiperovskite Ga _1- _x Mn _x N _0.8 Mn ₃ (0.1 ≤ x ≤ 0.3) Guo, X. G.; Lin, J. C.; Tong, P. Applied Physics Letters, Vol. 107, Issue 20 https://doi.org/10.1063/1.4936239	journal	November 2015
Negative Thermal Expansion Coefficient of Graphene Measured by Raman Spectroscopy Yoon, Duhee; Son, Young-Woo; Cheong, Hyeonsik Nano Letters, Vol. 11, Issue 8 https://doi.org/10.1021/nl201488g	journal	August 2011
Solid solubility, phase transitions, thermal expansion, and compressibility in Sc1−Al F3 Morelock, Cody R.; Gallington, Leighanne C.; Wilkinson, Angus P. Journal of Solid State Chemistry, Vol. 222 https://doi.org/10.1016/j.jssc.2014.11.007	journal	February 2015
Evolution of Negative Thermal Expansion and Phase Transitions in Sc _1-x Ti _x F ₃ Morelock, Cody R.; Gallington, Leighanne C.; Wilkinson, Angus P. Chemistry of Materials, Vol. 26, Issue 5 https://doi.org/10.1021/cm5002048	journal	February 2014
Negative thermal expansion and compressibility of Sc _1– _x Y _x F ₃ (x≤0.25) Morelock, Cody R.; Greve, Benjamin K.; Gallington, Leighanne C. Journal of Applied Physics, Vol. 114, Issue 21 https://doi.org/10.1063/1.4836855	journal	December 2013
Pronounced Negative Thermal Expansion from a Simple Structure: Cubic ScF ₃ Greve, Benjamin K.; Martin, Kenneth L.; Lee, Peter L. Journal of the American Chemical Society, Vol. 132, Issue 44 https://doi.org/10.1021/ja106711v	journal	November 2010
Negative thermal expansion of ${ScF}_{3}$ : Insights from density-functional molecular dynamics in the isothermal-isobaric ensemble Lazar, Petr; Bučko, Tomáš; Hafner, Jürgen Physical Review B, Vol. 92, Issue 22 https://doi.org/10.1103/PhysRevB.92.224302	journal	December 2015
High-Curie - Temperature Ferromagnetism in (Sc,Fe)F ₃ Fluorides and its Dependence on Chemical Valence Hu, Lei; Chen, Jun; Fan, Longlong Advanced Materials, Vol. 27, Issue 31 https://doi.org/10.1002/adma.201500868	journal	July 2015
Large isotropic negative thermal expansion above a structural quantum phase transition Handunkanda, Sahan U.; Curry, Erin B.; Voronov, Vladimir Physical Review B, Vol. 92, Issue 13 https://doi.org/10.1103/PhysRevB.92.134101	journal	October 2015
Atomic Linkage Flexibility Tuned Isotropic Negative, Zero, and Positive Thermal Expansion in MZrF ₆ (M = Ca, Mn, Fe, Co, Ni, and Zn) Hu, Lei; Chen, Jun; Xu, Jiale Journal of the American Chemical Society, Vol. 138, Issue 44 https://doi.org/10.1021/jacs.6b08746	journal	October 2016
Zero Thermal Expansion and Ferromagnetism in Cubic Sc _{1– x} M _x F ₃ (M = Ga, Fe) over a Wide Temperature Range Hu, Lei; Chen, Jun; Fan, Longlong Journal of the American Chemical Society, Vol. 136, Issue 39 https://doi.org/10.1021/ja5077487	journal	September 2014
Size effects on negative thermal expansion in cubic ScF ₃ Yang, C.; Tong, P.; Lin, J. C. Applied Physics Letters, Vol. 109, Issue 2 https://doi.org/10.1063/1.4959083	journal	July 2016
Struktur und Bindung in �bergangsmetall-Fluoriden MIIMeIVF6 A. Phasen�berg�nge Reinen, D.; Steffens, F. Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 441, Issue 1 https://doi.org/10.1002/zaac.19784410108	journal	June 1978
Structural phase transition in the ordered fluorides M ^II ZrF ₆ (M ^II =Co,Zn). I. Structural study Rodriguez, V.; Couzi, M.; Tressaud, A. Journal of Physics: Condensed Matter, Vol. 2, Issue 36 https://doi.org/10.1088/0953-8984/2/36/001	journal	September 1990
Synthese, etude spectroscopique et magnetique de NbF4 Chassaing, J.; Bizot, D. Journal of Fluorine Chemistry, Vol. 16, Issue 5 https://doi.org/10.1016/S0022-1139(00)82367-2	journal	November 1980
The Preparation and Properties of Niobium Tetrafluoride and Oxyfluorides Gortsema, F. P.; Didchenko, R. Inorganic Chemistry, Vol. 4, Issue 2 https://doi.org/10.1021/ic50024a012	journal	February 1965
Powder diffraction data for fluorocomplexes of niobium IV: MNbF ₆ (M=Ca, Mg, Cd, Zn) Goubard, Fabrice; Llorente, Samuel; Gaubicher, Joël Powder Diffraction, Vol. 13, Issue 3 https://doi.org/10.1017/S0885715600010034	journal	September 1998
A dedicated powder diffraction beamline at the Advanced Photon Source: Commissioning and early operational results Wang, Jun; Toby, Brian H.; Lee, Peter L. Review of Scientific Instruments, Vol. 79, Issue 8 https://doi.org/10.1063/1.2969260	journal	August 2008
A twelve-analyzer detector system for high-resolution powder diffraction Lee, Peter L.; Shu, Deming; Ramanathan, Mohan Journal of Synchrotron Radiation, Vol. 15, Issue 5 https://doi.org/10.1107/S0909049508018438	journal	July 2008
Equation of state and thermodynamic parameters of NaCl to 300 kbar in the high-temperature domain Birch, Francis Journal of Geophysical Research, Vol. 91, Issue B5 https://doi.org/10.1029/JB091iB05p04949	journal	January 1986
The high-pressure, high-temperature equation of state of calcium fluoride, CaF ₂ Angel, R. J. Journal of Physics: Condensed Matter, Vol. 5, Issue 11 https://doi.org/10.1088/0953-8984/5/11/001	journal	March 1993
Reducing the background from pressure vessels using a BRIM Wilkinson, Angus P.; Morelock, Cody R.; Greve, Benjamin K. Journal of Applied Crystallography, Vol. 44, Issue 5 https://doi.org/10.1107/S0021889811028925	journal	August 2011
EXPGUI , a graphical user interface for GSAS Toby, Brian H. Journal of Applied Crystallography, Vol. 34, Issue 2 https://doi.org/10.1107/S0021889801002242	journal	April 2001
Die Oxidfluoride des Niobs und Tantals Nieder-Vahrenholz, Hans-Georg; Sch�ufer, Harald Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 544, Issue 1 https://doi.org/10.1002/zaac.19875440113	journal	January 1987
Ferroelastic phase transitions and domain structures in powders Boysen, Hans Zeitschrift für Kristallographie - Crystalline Materials, Vol. 220, Issue 8 https://doi.org/10.1524/zkri.220.8.726.67081	journal	January 2005
EosFit7-GUI : a new graphical user interface for equation of state calculations, analyses and teaching Gonzalez-Platas, Javier; Alvaro, Matteo; Nestola, Fabrizio Journal of Applied Crystallography, Vol. 49, Issue 4 https://doi.org/10.1107/S1600576716008050	journal	June 2016
EosFit7c and a Fortran module (library) for equation of state calculations Angel, Ross J.; Alvaro, Matteo; Gonzalez-Platas, Javier Zeitschrift für Kristallographie - Crystalline Materials, Vol. 229, Issue 5 https://doi.org/10.1515/zkri-2013-1711	journal	January 2014
Temperature-dependent pressure-induced softening in Zn(CN) $_{2}$ Fang, Hong; Phillips, Anthony E.; Dove, Martin T. Physical Review B, Vol. 88, Issue 14 https://doi.org/10.1103/PhysRevB.88.144103	journal	October 2013
Pressure Enhancement of Negative Thermal Expansion Behavior and Induced Framework Softening in Zinc Cyanide Chapman, Karena W.; Chupas, Peter J. Journal of the American Chemical Society, Vol. 129, Issue 33 https://doi.org/10.1021/ja073791e	journal	August 2007
Common origin of negative thermal expansion and other exotic properties in ceramic and hybrid materials Fang, Hong; Dove, Martin T.; Phillips, Anthony E. Physical Review B, Vol. 89, Issue 21 https://doi.org/10.1103/PhysRevB.89.214103	journal	June 2014
A phenomenological expression to describe the temperature dependence of pressure-induced softening in negative thermal expansion materials Fang, Hong; Dove, Martin T. Journal of Physics: Condensed Matter, Vol. 26, Issue 11 https://doi.org/10.1088/0953-8984/26/11/115402	journal	March 2014
Pressure-induced softening as a common feature of framework structures with negative thermal expansion Fang, Hong; Dove, Martin T. Physical Review B, Vol. 87, Issue 21 https://doi.org/10.1103/PhysRevB.87.214109	journal	June 2013

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Negative thermal expansion behavior in $M Zr F_{6} (M = Ca, Mg, Sr)$ : Ab initio lattice dynamical studies Gupta, M. K.; Singh, Baltej; Mittal, R. Physical Review B, Vol. 98, Issue 1 https://doi.org/10.1103/physrevb.98.014301	journal	July 2018
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Title: Composition, response to pressure, and negative thermal expansion in MIIBIVF6 (M = Ca, Mg; B = Zr, Nb) [Composition, response to pressure, and negative thermal expansion in AIIBIVF6; A - Ca, Mg, B - Zr, Nb]

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Title: Composition, response to pressure, and negative thermal expansion in M^IIB^IVF₆ (M = Ca, Mg; B = Zr, Nb) [Composition, response to pressure, and negative thermal expansion in A^IIB^IVF₆; A - Ca, Mg, B - Zr, Nb]