AAuAl (A = Ca, Sc, and Ti): Peierls Distortion, Atomic Coloring, and Structural Competition

Pham, Joyce; Miller, Gordon J.

doi:10.1021/acs.inorgchem.8b00214

Title: AAuAl (A = Ca, Sc, and Ti): Peierls Distortion, Atomic Coloring, and Structural Competition

Journal Article · Mon Apr 02 00:00:00 EDT 2018 · Inorganic Chemistry

DOI: https://doi.org/10.1021/acs.inorgchem.8b00214 · OSTI ID:1436427

^[1];

^[2]

Iowa State Univ., Ames, IA (United States). Dept. of Chemistry
Iowa State Univ., Ames, IA (United States). Dept. of Chemistry; Ames Lab., Ames, IA (United States)

Using density functional theory, the crystal structure variation of AAuAl (A = Ca, Sc, and Ti) from orthorhombic Co₂Si-type to distorted hexagonal Fe₂P-type and then Ni₂In-type structures is shown to correlate with their electronic structures and valence electron counts, sizes of the active metals A, and site preferences for Au and Al atoms, which are arranged to maximize Au–Al nearest neighbor contacts. An evaluation of chemical pressure imposed by the varying A metals using total energy vs volume calculations indicates that larger unit cell volumes favor the orthorhombic structure, whereas smaller volumes favor the hexagonal structures. The electronic origin of the Mg₂Ga-type crystal structure of ScAuAl, refined as a distorted Fe₂P-type supercell doubled along the c-axis, indicates a Peierls-type distortion mechanism of the Au chains along the c-axis.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Science Foundation (NSF)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1436427

Report Number(s):: IS-J--9640

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 7 Vol. 57; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (42)

The “Coloring Problem” in Solids: How It Affects Structure, Composition and Properties Miller, Gordon J. European Journal of Inorganic Chemistry, Vol. 1998, Issue 5 https://doi.org/10.1002/(SICI)1099-0682(199805)1998:5<523::AID-EJIC523>3.0.CO;2-L	journal	May 1998
Bonding Patterns in Intermetallic Compounds Nesper, Reinhard Angewandte Chemie International Edition in English, Vol. 30, Issue 7 https://doi.org/10.1002/anie.199107891	journal	July 1991
The RE M E Phases Bojin, Mihaela D.; Hoffmann, Roald Helvetica Chimica Acta, Vol. 86, Issue 5 https://doi.org/10.1002/hlca.200390140	journal	May 2003
The RE M E Phases Bojin, Mihaela D.; Hoffmann, Roald Helvetica Chimica Acta, Vol. 86, Issue 5 https://doi.org/10.1002/hlca.200390141	journal	May 2003
Tern�re Phasen im Dreistoffsystem Lithium-Gallium-Germanium Bockelmann, W.; Schuster, H. -U. Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 410, Issue 3 https://doi.org/10.1002/zaac.19744100303	journal	December 1974
Quantitative Advances in the Zintl–Klemm Formalism Miller, Gordon J.; Schmidt, Michael W.; Wang, Fei Zintl Phases https://doi.org/10.1007/430_2010_24	book	October 2010
Sc2Al with Ni2ln structure type Eymond, S.; Parthé, E. Journal of the Less Common Metals, Vol. 19, Issue 4 https://doi.org/10.1016/0022-5088(69)90191-X	journal	December 1969
Kristallstruktur von AuAl Frank, K.; Schubert, K. Journal of the Less Common Metals, Vol. 22, Issue 3 https://doi.org/10.1016/0022-5088(70)90085-8	journal	November 1970
Structure of the compounds Ag4Sc, Ag2Sc, Au4Sc, Au2Sc, and Ag3Yb Reule, H.; Steeb, S.; Donolato, C. Journal of the Less Common Metals, Vol. 24, Issue 1 https://doi.org/10.1016/0022-5088(71)90173-1	journal	May 1971
Kristallstrukturen der Phasen Au2Al(h), Au2Al1−(r) und Au2Al1+(r) Pušelj, M.; Schubert, K. Journal of the Less Common Metals, Vol. 35, Issue 2 https://doi.org/10.1016/0022-5088(74)90236-7	journal	April 1974
The ternary systems ScAlN and YAlN Schuster, J. C.; Bauer, J. Journal of the Less Common Metals, Vol. 109, Issue 2 https://doi.org/10.1016/0022-5088(85)90066-9	journal	July 1985
ScT2X and LnT2X compounds with the MnCu2al-type structure Dwight, A. E.; Kimball, C. W. Journal of the Less Common Metals, Vol. 127 https://doi.org/10.1016/0022-5088(87)90376-6	journal	January 1987
Phase relationships in the ternary system Ti-Au-Al at 775 K Jorda, J. L.; Muller, J.; Braun, H. F. Journal of the Less Common Metals, Vol. 134, Issue 1 https://doi.org/10.1016/0022-5088(87)90446-2	journal	August 1987
Different stacking of the gold and silicon atoms in the phases RAuSi(R Sc, Y, Lu) Fornasini, M. L.; Iandelli, A.; Pani, M. Journal of Alloys and Compounds, Vol. 187, Issue 1 https://doi.org/10.1016/0925-8388(92)90538-K	journal	August 1992
On new rare earth gold aluminides LnAuAl Hulliger, F. Journal of Alloys and Compounds, Vol. 200, Issue 1-2 https://doi.org/10.1016/0925-8388(93)90474-2	journal	October 1993
Crystal and electronic structures of ScAuGe, CeAuGe, and LuAuGe: a transition from two- to three-dimensional [AuGe] polyanions Pöttgen, R.; Borrmann, H.; Felser, C. Journal of Alloys and Compounds, Vol. 235, Issue 2 https://doi.org/10.1016/0925-8388(95)02069-1	journal	March 1996
Synthesis and structure of CaAu2 and SrAu2 Zachwieja, Uwe Journal of Alloys and Compounds, Vol. 235, Issue 1 https://doi.org/10.1016/0925-8388(95)02077-2	journal	March 1996
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
The phase diagram of the Sc-Au system Palenzona, A.; Manfrinetti, P. Journal of Alloys and Compounds, Vol. 257, Issue 1-2 https://doi.org/10.1016/S0925-8388(97)00022-4	journal	July 1997
An Icosahedral Quasicrystal and Its 1/0 Crystalline Approximant in the Ca–Au–Al System Pham, Joyce; Kreyssig, Andreas; Goldman, Alan I. Inorganic Chemistry, Vol. 55, Issue 20 https://doi.org/10.1021/acs.inorgchem.6b01636	journal	September 2016
Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations Dronskowski, Richard; Bloechl, Peter E. The Journal of Physical Chemistry, Vol. 97, Issue 33 https://doi.org/10.1021/j100135a014	journal	August 1993
Turning Gold into “Diamond”: A Family of Hexagonal Diamond-Type Au-Frameworks Interconnected by Triangular Clusters in the Sr–Al–Au System Palasyuk, Andriy; Grin, Yuri; Miller, Gordon J. Journal of the American Chemical Society, Vol. 136, Issue 8 https://doi.org/10.1021/ja411150e	journal	February 2014
Gold–Gold Bonding: The Key to Stabilizing the 19-Electron Ternary Phases Ln AuSb ( Ln = La–Nd and Sm) Seibel, Elizabeth M.; Schoop, Leslie M.; Xie, Weiwei Journal of the American Chemical Society, Vol. 137, Issue 3 https://doi.org/10.1021/ja511394q	journal	January 2015
Minimal basis sets in the linear muffin-tin orbital method: Application to the diamond-structure crystals C, Si, and Ge Lambrecht, Walter R. L.; Andersen, O. K. Physical Review B, Vol. 34, Issue 4 https://doi.org/10.1103/PhysRevB.34.2439	journal	August 1986
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
A short history of SHELX Sheldrick, George M. Acta Crystallographica Section A Foundations of Crystallography, Vol. 64, Issue 1, p. 112-122 https://doi.org/10.1107/S0108767307043930	journal	December 2007
An empirical correction for absorption anisotropy Blessing, R. H. Acta Crystallographica Section A Foundations of Crystallography, Vol. 51, Issue 1 https://doi.org/10.1107/S0108767394005726	journal	January 1995
Significance tests on the crystallographic R factor Hamilton, W. C. Acta Crystallographica, Vol. 18, Issue 3 https://doi.org/10.1107/S0365110X65001081	journal	May 1965
AB compounds with Sc, Y and rare earth metals. I. Scandium and yttrium compounds with CrB and CsCl structure Schob, O.; Parthé, E. Acta Crystallographica, Vol. 19, Issue 2 https://doi.org/10.1107/S0365110X65003134	journal	August 1965
Use of intensity quotients and differences in absolute structure refinement Parsons, Simon; Flack, Howard D.; Wagner, Trixie Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, Vol. 69, Issue 3 https://doi.org/10.1107/S2052519213010014	journal	May 2013
More statistics on intermetallic compounds – ternary phases Dshemuchadse, Julia; Steurer, Walter Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 3 https://doi.org/10.1107/S2053273315004064	journal	April 2015
Notizen: Die Kristallstruktur der Verbindung LiGaGe Bockelmann, W.; Jacobs, H.; Schuster, H. -U. Zeitschrift für Naturforschung B, Vol. 25, Issue 11 https://doi.org/10.1515/znb-1970-1120	journal	November 1970
The Intermetallic Zirconium Compounds ZrNiAl, ZrRhSn, and ZrPtGa - Structural Distortions and Metal-Metal Bonding in Fe ₂ P Related Compounds Zumdick, Markus F.; Hoffmann, Rolf-Dieter; Pöttgen, Rainer Zeitschrift für Naturforschung B, Vol. 54, Issue 1 https://doi.org/10.1515/znb-1999-0111	journal	January 1999
On new ternary equiatomic scandium transition metal aluminum compounds Sc T Al with T = Cr, Ru, Ag, Re, Pt, and Au Radzieowski, Mathis; Benndorf, Christopher; Haverkamp, Sandra Zeitschrift für Naturforschung B, Vol. 71, Issue 5 https://doi.org/10.1515/znb-2016-0044	journal	April 2016
The Crystal Structure of AuAl ₂ West, C. D.; Peterson, A. W. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 88, Issue 1-6 https://doi.org/10.1524/zkri.1934.88.1.93	journal	November 1934
RE Pt X compounds with structures related to AlB ₂ - and MgAgAs-type ( RE = Y, Rare earth element; X = P, As, Sb) Wenski, G.; Mewis, A. Zeitschrift für Kristallographie, Vol. 176, Issue 1-2 https://doi.org/10.1524/zkri.1986.176.1-2.125	journal	January 1986
Crystal structure of calcium gold aluminium (1/1/1), CaAuAl Zeitschrift für Kristallographie - Crystalline Materials, Vol. 201, Issue 3-4 https://doi.org/10.1524/zkri.1992.201.3-4.304	journal	February 1992
Determination of the superstructures for the stannides ZrIrSn, HfCoSn, and HfRhSn Zeitschrift für Kristallographie - Crystalline Materials, Vol. 214, Issue 2 https://doi.org/10.1524/zkri.1999.214.2.90	journal	February 1999
AlB2-related intermetallic compounds – a comprehensive view based on group-subgroup relations Hoffmann, R. -D.; Pöttgen, Rainer Zeitschrift für Kristallographie - Crystalline Materials, Vol. 216, Issue 3 https://doi.org/10.1524/zkri.216.3.127.20327	journal	January 2001
Gold’s Structural Versatility within Complex Intermetallics: From Hume-Rothery to Zintl and even Quasicrystals Miller, Gordon J.; Thimmaiah, Srinivasa; Smetana, Volodymyr MRS Proceedings, Vol. 1517 https://doi.org/10.1557/opl.2013.45	journal	January 2013

Linked Research (2)

Similar Records

Peierls transition, ferroelectricity, and spin-singlet formation in monolayer VOI₂

Journal Article · Mon Mar 22 00:00:00 EDT 2021 · Physical Review B · OSTI ID:1775201

Zhang, Yang; Lin, Ling-Fang; Moreo, Adriana; +2 more

First-principles study of the hydrogen-metal system

Thesis/Dissertation · Thu Dec 30 23:00:00 EST 1993 · OSTI ID:106825

Wang, Yan

Polymorphic transformation of dense ZnO nanoparticles: Implications for chair/boat-type Peierls distortions of AB semiconductor

Journal Article · Tue Dec 07 23:00:00 EST 2004 · Journal of Chemical Physics · OSTI ID:20658131

Chen, S -Y; Pouyan, Shen; Jianzhong, Jiang

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

CCDC 1819141: Experimental Crystal Structure Determination: SEWBII : Non-CSD Structure Pham, Joyce; Miller, Gordon J. https://doi.org/10.5517/ccdc.csd.cc1z1yzy The current record is supplemented by this dataset	dataset	January 2018
CCDC 1819142: Experimental Crystal Structure Determination: SEWBOO : Non-CSD Structure Pham, Joyce; Miller, Gordon https://doi.org/10.5517/ccdc.csd.cc1z1z00 The current record is supplemented by this dataset	dataset	January 2018

Title: AAuAl (A = Ca, Sc, and Ti): Peierls Distortion, Atomic Coloring, and Structural Competition

Citation Formats

References (42)

Linked Research (2)

Similar Records

Related Subjects