Zero Thermal Expansion and Abrupt Amorphization on Compression in Anion Excess ReO3-Type Cubic YbZrF7

Ticknor, John O.; Hester, Brett R.; Adkins, Joshua W.; Xu, Wenqian; Yakovenko, Andrey A.; Wilkinson, Angus P.

doi:10.1021/acs.chemmater.8b00845

Title: Zero Thermal Expansion and Abrupt Amorphization on Compression in Anion Excess ReO₃-Type Cubic YbZrF₇

Journal Article · Tue Apr 17 00:00:00 EDT 2018 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.8b00845· OSTI ID:1467068

Ticknor, John O. ^[1]; Hester, Brett R. ^[1]; Adkins, Joshua W. ^[1]; Xu, Wenqian ^[2]; Yakovenko, Andrey A. ^[2];

^[3]

Georgia Inst. of Technology, Atlanta, GA (United States). School of Chemistry and Biochemistry
Argonne National Lab. (ANL), Argonne, IL (United States). X-ray Science Division. Advanced Photon Source
Georgia Inst. of Technology, Atlanta, GA (United States). School of Chemistry and Biochemistry. School of Materials Science and Engineering

In this paper, heat treatment of cubic YbZrF₇, after quenching from 1000 °C, leads to a material displaying precisely zero thermal expansion at ~300 K and negative thermal expansion at lower temperatures. The zero thermal expansion is associated with a minimum in the lattice constant at ~300 K. X-ray total scattering measurements are consistent with a previously proposed model in which the incorporation of interstitial fluoride into the ReO₃-related structure leads to both edge and corner sharing coordination polyhedra. The temperature dependence of the experimental pair correlation functions suggests that the expansions of edge and corner sharing links partly compensate for one another, supporting the hypothesis that the deliberate incorporation of excess fluoride into ReO₃ structure materials can be used as a design strategy for controlling thermal expansion. Cubic YbZrF₇ has a bulk modulus, K₀, of 55.4(7) GPa and displays pronounced pressure-induced softening [K₀' = -27.7(6)] prior to an abrupt amorphization on compression above 0.95 GPa. Finally, the resulting glass shows a single sharp scattering maximum at Q ~ 1.6 Å^–1.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States); Georgia Institute of Technology, Atlanta, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF)

Grant/Contract Number:: AC02-06CH11357; DMR-1607316

OSTI ID:: 1467068

Journal Information:: Chemistry of Materials, Vol. 30, Issue 9; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 17 works

Citation information provided by
Web of Science

References (44)

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 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
New Insights into the Negative Thermal Expansion: Direct Experimental Evidence for the “Guitar-String” Effect in Cubic ScF ₃ Hu, Lei; Chen, Jun; Sanson, Andrea Journal of the American Chemical Society, Vol. 138, Issue 27 https://doi.org/10.1021/jacs.6b02370	journal	June 2016
Halide glasses Poulain, Marcel Journal of Non-Crystalline Solids, Vol. 56, Issue 1-3 https://doi.org/10.1016/0022-3093(83)90439-8	journal	July 1983
Fluoride and oxyfluoride glasses for optical applications Nazabal, V.; Poulain, M.; Olivier, M. Journal of Fluorine Chemistry, Vol. 134 https://doi.org/10.1016/j.jfluchem.2011.06.035	journal	February 2012
Powder X-ray diffraction study of the rhombohedral to cubic phase transition in TiF3 Kennedy, Brendan J.; Vogt, Thomas Materials Research Bulletin, Vol. 37, Issue 1 https://doi.org/10.1016/S0025-5408(01)00800-5	journal	January 2002
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
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
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
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
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
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
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
Isotropic Zero Thermal Expansion and Local Vibrational Dynamics in (Sc,Fe)F ₃ Qin, Feiyu; Chen, Jun; Aydemir, Umut Inorganic Chemistry, Vol. 56, Issue 18 https://doi.org/10.1021/acs.inorgchem.7b01234	journal	September 2017
Very low thermal expansion in TaO2F Tao, J. Z.; Sleight, A. W. Journal of Solid State Chemistry, Vol. 173, Issue 1 https://doi.org/10.1016/S0022-4596(03)00077-X	journal	June 2003
History-dependent thermal expansion in NbO2F Wilkinson, Angus P.; Josefsberg, Ryan E.; Gallington, Leighanne C. Journal of Solid State Chemistry, Vol. 213 https://doi.org/10.1016/j.jssc.2014.02.003	journal	May 2014
Local structure and controllable thermal expansion in the solid solution (Mn _1−x Ni _x )ZrF ₆ Han, Fei; Hu, Lei; Liu, Zhanning Inorganic Chemistry Frontiers, Vol. 4, Issue 2 https://doi.org/10.1039/C6QI00483K	journal	January 2017
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
Composition, Response to Pressure, and Negative Thermal Expansion in M ^II B ^IV F ₆ (M = Ca, Mg; B = Zr, Nb) Hester, Brett R.; Hancock, Justin C.; Lapidus, Saul H. Chemistry of Materials, Vol. 29, Issue 2 https://doi.org/10.1021/acs.chemmater.6b04809	journal	January 2017
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
Tunable thermal expansion in framework materials through redox intercalation Chen, Jun; Gao, Qilong; Sanson, Andrea Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14441	journal	February 2017
Non-stoichiometry in anion-excess ReO3 phases; the structure of Zr0.8Yb0.2F3.2O0.3(MX3.5) by powder neutron diffraction Tofield, Bruce C.; Poulain, Marcel; Lucas, Jacques Journal of Solid State Chemistry, Vol. 27, Issue 2 https://doi.org/10.1016/0022-4596(79)90155-5	journal	February 1979
The structure of cubic YbZrF7 Poulain, Marcel; Tofield, Bruce C. Journal of Solid State Chemistry, Vol. 39, Issue 3 https://doi.org/10.1016/0022-4596(81)90266-8	journal	October 1981
Non-stoechiométrie dans le système FeF3ZrF4 Grannec, J.; Yacoubi, A.; Fournes, L. Journal of Solid State Chemistry, Vol. 70, Issue 2 https://doi.org/10.1016/0022-4596(87)90072-7	journal	October 1987
A neutron diffraction study of the anion-excess cubic ReO3-type derived phase Fe0.80Zr0.20F3.20 Ruchaud, N.; Grannec, J.; Hagenmuller, P. Journal of Alloys and Compounds, Vol. 183 https://doi.org/10.1016/0925-8388(92)90750-4	journal	May 1992
Crystal chemistry of anion-excess ReO3-related phases: Crystal structure of β-PrZr3F15 Laval, J. P.; Abouz, A. Journal of Solid State Chemistry, Vol. 96, Issue 2 https://doi.org/10.1016/S0022-4596(05)80266-X	journal	February 1992
Crystal chemistry of anion-excess ReO3-related phases Laval, J. P.; Abaouz, A. Journal of Solid State Chemistry, Vol. 100, Issue 1 https://doi.org/10.1016/0022-4596(92)90158-R	journal	September 1992
Crystal chemistry of anion-excess ReO ₃ -related phases. III. Laval, Jean-Paul Acta Crystallographica Section C Structural Chemistry, Vol. 70, Issue 8 https://doi.org/10.1107/S2053229614014338	journal	July 2014
Tunable thermal expansion and magnetism in Zr-doped ScF ₃ Wang, Tao; Xu, Jiale; Hu, Lei Applied Physics Letters, Vol. 109, Issue 18 https://doi.org/10.1063/1.4966958	journal	October 2016
Structure cristalline de SmZrF7. Relations structurales avec le type ReO3 Poulain, Marcel; Poulain, Michel; Lucas, Jacques Journal of Solid State Chemistry, Vol. 8, Issue 2 https://doi.org/10.1016/0022-4596(73)90006-6	journal	October 1973
Zur Kristallstruktur von SmZrF7 mit einem Anhang �ber EuSnF7 und YSnF7 Graudejus, O.; Schr�tter, F.; M�ller, B. G. Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 620, Issue 5 https://doi.org/10.1002/zaac.19946200513	journal	May 1994
GSAS-II : the genesis of a modern open-source all purpose crystallography software package Toby, Brian H.; Von Dreele, Robert B. Journal of Applied Crystallography, Vol. 46, Issue 2 https://doi.org/10.1107/S0021889813003531	journal	March 2013
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
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
Fityk : a general-purpose peak fitting program Wojdyr, Marcin Journal of Applied Crystallography, Vol. 43, Issue 5 https://doi.org/10.1107/S0021889810030499	journal	September 2010
Les fluorozirconates de terres rares LnZrF7 Poulain, Michel; Poulain, Marcel; Lucas, Jacques Materials Research Bulletin, Vol. 7, Issue 4 https://doi.org/10.1016/0025-5408(72)90209-7	journal	April 1972
Structure du tétrafluorure de zirconium, ZrF4α Papiernik, R.; Mercurio, D.; Frit, B. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 38, Issue 9 https://doi.org/10.1107/S0567740882008760	journal	September 1982
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
Pressure induced amorphization of ZrMo ₂ O ₈ and its relaxation on decompression as seen by in situ total x-ray scattering Wilkinson, Angus P.; Greve, Benjamin K.; Ruschman, Chad J. Journal of Applied Physics, Vol. 112, Issue 2 https://doi.org/10.1063/1.4737128	journal	July 2012
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
High-pressure powder diffraction study of TaO2F Cetinkol, Mehmet; Wilkinson, Angus P.; Lind, Cora Journal of Physics and Chemistry of Solids, Vol. 68, Issue 4 https://doi.org/10.1016/j.jpcs.2007.01.053	journal	April 2007
High-pressure studies of the cubic to rhombohedral transformation in NbO ₂ F Carlson, Stefan Journal of Applied Crystallography, Vol. 33, Issue 4 https://doi.org/10.1107/S0021889800007275	journal	August 2000
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
Anomalous Compressibility and Amorphization in AlPO ₄ -17, the Oxide with the Highest Negative Thermal Expansion Alabarse, Frederico G.; Silly, Gilles; Brubach, Jean-Blaise The Journal of Physical Chemistry C, Vol. 121, Issue 12 https://doi.org/10.1021/acs.jpcc.7b00974	journal	March 2017

Cited By (4)

Polymorphism in M(H ₂ PO ₂ ) ₃ (M = V, Al, Ga) compounds with the perovskite-related ReO ₃ structure Evans, Hayden A.; Deng, Zeyu; Collings, Ines E. Chemical Communications, Vol. 55, Issue 20 https://doi.org/10.1039/c9cc00118b	journal	January 2019
Perovskite-related ReO3-type structures Evans, Hayden A.; Wu, Yue; Seshadri, Ram Nature Reviews Materials, Vol. 5, Issue 3 https://doi.org/10.1038/s41578-019-0160-x	journal	January 2020
Uniaxial thermal expansion behaviors and ionic conduction in a layered (NH ₄ ) ₂ V ₃ O ₈ Yao, Zhi-Yuan; Zhang, Guo-Qin; Yao, Wan-Wan Dalton Transactions, Vol. 49, Issue 30 https://doi.org/10.1039/d0dt01833c	journal	January 2020
Inorganic–organic hybridization induced uniaxial zero thermal expansion in MC ₄ O ₄ (M = Ba, Pb) Liu, Zhanning; Lin, Kun; Ren, Yang Chemical Communications, Vol. 55, Issue 28 https://doi.org/10.1039/c9cc00226j	journal	January 2019

Similar Records

Controlling the Negative Thermal Expansion and Response to Pressure in ReO₃-type Fluorides by the Deliberate Introduction of Excess Fluoride: Mg_1–x Zr_1+xF_6+2x, x = 0.15, 0.30, 0.40, and 0.50

Journal Article · Tue Apr 16 00:00:00 EDT 2019 · Chemistry of Materials · OSTI ID:1467068

Baxter, Samuel J.; Hester, Brett R.; Wright, Breaunna R.; +1 more

Crossover of thermal expansion from positive to negative by removing the excess fluorines in cubic ReO₃-type TiZrF_7-x

Journal Article · Tue Mar 27 00:00:00 EDT 2018 · Journal of Materials Chemistry C · OSTI ID:1467068

Yang, Cheng; Zhang, Yugang; Bai, Jianming; +9 more

Thermal Expansion and Response to Pressure of Double-ReO₃ -Type Fluorides NaM^VF₆ (M = Nb, Ta)

Journal Article · Fri Sep 18 00:00:00 EDT 2020 · Inorganic Chemistry · OSTI ID:1467068

Lloyd, Anthony J.; Masterson, Eric B.; Baxter, Samuel J.; +3 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE

Title: Zero Thermal Expansion and Abrupt Amorphization on Compression in Anion Excess ReO3-Type Cubic YbZrF7

Citation Formats

References (44)

Cited By (4)

Similar Records

Related Subjects

Title: Zero Thermal Expansion and Abrupt Amorphization on Compression in Anion Excess ReO₃-Type Cubic YbZrF₇