A Noncentrosymmetric Polymorph of LuRuGe

Bao, Jin-Ke; Bugaris, Daniel E.; Zheng, Huihuo; Chung, Duck Young; Kanatzidis, Mercouri G.

doi:10.1021/acs.inorgchem.1c00320

Title: A Noncentrosymmetric Polymorph of LuRuGe

Journal Article · Mon May 17 00:00:00 EDT 2021 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.1c00320· OSTI ID:1839697

^[1];

^[1]; Zheng, Huihuo ^[2]; Chung, Duck Young ^[1];

^[3]

Argonne National Lab. (ANL), Lemont, IL (United States)
Argonne National Lab. (ANL), Lemont, IL (United States). Leadership Computing Facility
Argonne National Lab. (ANL), Lemont, IL (United States); Northwestern Univ., Evanston, IL (United States)

In this work, we report a new polymorph of LuRuGe, obtained in indium flux. This phase exhibits the noncentrosymmetric ZrNiAl-type structure with the space group $$Ρ\bar 62m$$ as determined by single-crystal X-ray diffraction. This polymorph can convert into another centrosymmetric polymorph (TiNiSi-type structure, space group Pnma) at high temperatures. In this work, we performed electrical transport, magnetization, and specific heat measurements on this new phase. It shows metallic behavior with a Hall sign change from negative at 2 K to positive at 125 K. LuRuGe exhibits Pauli paramagnetism as the ground state with no local magnetic moments from either the Ru or Lu site. The Debye temperature Θ = 348 K and electronic coefficient γ_e = 3.6 mJ K^–2 mol^–1 are extracted from the low-temperature specific heat data in LuRuGe. We also carried out first-principles density functional theory calculations to map out the electronic band structure and density of states. There are several electronic bands crossing the Fermi level, supporting a multiband scenario consistent with the Hall sign change. The density of states around the Fermi level is mainly from Ru 4d and Ge 4p electrons, indicating a strong hybridization between those atomic orbitals.

View Accepted Manuscript (DOE)

Cite

Export

Save

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

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

Grant/Contract Number:: AC02-06CH11357; DMR 1903888

OSTI ID:: 1839697

Journal Information:: Inorganic Chemistry, Vol. 60, Issue 11; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (34)

Crystal Growth and the Search for Highly Correlated Intermetallics Thomas, Evan Lyle; Millican, Jasmine N.; Okudzeto, Edem K. Comments on Inorganic Chemistry, Vol. 27, Issue 1-2 https://doi.org/10.1080/02603590600666215	journal	August 2006
Novel Hall-Coefficient Behavior inSuperconducting Sr ₂ RuO ₄ Shirakawa, Naoki; Murata, Keizo; Nishihara, Yoshikazu Journal of the Physical Society of Japan, Vol. 64, Issue 4 https://doi.org/10.1143/JPSJ.64.1072	journal	April 1995
The orthorhombic crystal structure of Ru2Si3, Ru2Ge3, Os2Si3 and Os2Ge3 Poutcharovsky, D. J.; Parthé, E. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 30, Issue 11 https://doi.org/10.1107/S0567740874007825	journal	November 1974
Stabilization of New Forms of the Intermetallic Phases β -RENiGe ₂ (RE = Dy, Ho, Er, Tm, Yb, Lu) in Liquid Indium Salvador, J. R.; Gour, J. R.; Bilc, D. Inorganic Chemistry, Vol. 43, Issue 4 https://doi.org/10.1021/ic035303j	journal	February 2004
De nouveaux isotypes de U2Co3Si5 ou Lu2Co3Si5 dans les systems R-T-Ge (R = Elements Des Terres Rares; T = Ru, Co, Rh, Ir). Supraconductivite de Y2Ir3Ge5 Venturini, G.; Méot-Meyer, M.; Marêché, J. F. Materials Research Bulletin, Vol. 21, Issue 1 https://doi.org/10.1016/0025-5408(86)90026-7	journal	January 1986
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
Specific Heats of Cu, GaAs, GaSb, InAs, and InSb from 1 to 30°K Cetas, T. C.; Tilford, C. R.; Swenson, C. A. Physical Review, Vol. 174, Issue 3 https://doi.org/10.1103/PhysRev.174.835	journal	October 1968
Charge carrier localization in pure and doped 1T-TaS2 Fazekas, P.; Tosatti, E. Physica B+C, Vol. 99, Issue 1-4 https://doi.org/10.1016/0378-4363(80)90229-6	journal	January 1980
ɛ-TiO, a Novel Stable Polymorph of Titanium Monoxide Amano, Shinsaku; Bogdanovski, Dimitri; Yamane, Hisanori Angewandte Chemie International Edition, Vol. 55, Issue 5 https://doi.org/10.1002/anie.201510479	journal	December 2015
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Clusters, Assemble: Growth of Intermetallic Compounds from Metal Flux Reactions Latturner, Susan E. Accounts of Chemical Research, Vol. 51, Issue 1 https://doi.org/10.1021/acs.accounts.7b00483	journal	December 2017
Cerium intermetallics with TiNiSi-type structure Janka, Oliver; Niehaus, Oliver; Pöttgen, Rainer Zeitschrift für Naturforschung B, Vol. 71, Issue 7 https://doi.org/10.1515/znb-2016-0101	journal	June 2016
The low temperature electrical properties of 1T-TaS2 Di Salvo, F. J.; Graebner, J. E. Solid State Communications, Vol. 23, Issue 11 https://doi.org/10.1016/0038-1098(77)90961-9	journal	September 1977
New ternary compounds in the Lu-{Ru, Rh}-{Si, Ge} systems Morozkin, A. V.; Sviridov, I. A. Journal of Alloys and Compounds, Vol. 296, Issue 1-2 https://doi.org/10.1016/S0925-8388(99)00516-2	journal	January 2000
Ab initio study of TaON, an active photocatalyst under visible light irradiation Reshak, A. H. Physical Chemistry Chemical Physics, Vol. 16, Issue 22 https://doi.org/10.1039/c4cp00285g	journal	January 2014
Superconductivity at 3.1 K in the orthorhombic ternary silicide ScRuSi Ruan, Bin-Bin; Wang, Xiao-Chuan; Yu, Jia Superconductor Science and Technology, Vol. 30, Issue 2 https://doi.org/10.1088/1361-6668/30/2/025008	journal	December 2016
Hall effect in the two-dimensional metal ${Sr}_{2}$ ${RuO}_{4}$ Mackenzie, A. P.; Hussey, N. E.; Diver, A. J. Physical Review B, Vol. 54, Issue 10 https://doi.org/10.1103/PhysRevB.54.7425	journal	September 1996
Linear, non-linear optical susceptibilities and the hyperpolarizability of the mixed crystals Ag0.5Pb1.75Ge(S1−xSex)4: experiment and theory Reshak, A. H.; Kogut, Y. M.; Fedorchuk, A. O. Physical Chemistry Chemical Physics, Vol. 15, Issue 43 https://doi.org/10.1039/c3cp53431f	journal	January 2013
Charge-density waves and superlattices in the metallic layered transition metal dichalcogenides Wilson, J. A.; Di Salvo, F. J.; Mahajan, S. Advances in Physics, Vol. 24, Issue 2 https://doi.org/10.1080/00018737500101391	journal	March 1975
The Metal Flux: A Preparative Tool for the Exploration of Intermetallic Compounds Kanatzidis, Mercouri G.; Pöttgen, Rainer; Jeitschko, Wolfgang Angewandte Chemie International Edition, Vol. 44, Issue 43 https://doi.org/10.1002/anie.200462170	journal	November 2005
Charge Density Wave in the New Polymorphs of RE ₂ Ru ₃ Ge ₅ ( RE = Pr, Sm, Dy) Bugaris, Daniel E.; Malliakas, Christos D.; Han, Fei Journal of the American Chemical Society, Vol. 139, Issue 11 https://doi.org/10.1021/jacs.7b00284	journal	March 2017
Cerium intermetallics with ZrNiAl-type structure – a review Pöttgen, Rainer; Chevalier, Bernard Zeitschrift für Naturforschung B, Vol. 70, Issue 5 https://doi.org/10.1515/znb-2015-0018	journal	April 2015
A ternary alloy with PbCl2-type structure: TiNiSi(E) Shoemaker, C. B.; Shoemaker, D. P. Acta Crystallographica, Vol. 18, Issue 5 https://doi.org/10.1107/S0365110X65002189	journal	May 1965
Polytypism, polymorphism, and superconductivity in TaSe ₂ _−x Te _x Luo, Huixia; Xie, Weiwei; Tao, Jing Proceedings of the National Academy of Sciences, Vol. 112, Issue 11 https://doi.org/10.1073/pnas.1502460112	journal	March 2015
Structure and Properties of Dimorphic CePdZn Hermes, Wilfried; Mishra, Ratikanta; Müller, Helen Zeitschrift für anorganische und allgemeine Chemie, Vol. 635, Issue 4-5 https://doi.org/10.1002/zaac.200900054	journal	April 2009
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
Superconductivity in the layered compound 2H-TaS2 Nagata, Shoichi; Aochi, Tsuyoshi; Abe, Tsuyoshi Journal of Physics and Chemistry of Solids, Vol. 53, Issue 10 https://doi.org/10.1016/0022-3697(92)90242-6	journal	October 1992
Flux Crystal Growth of the RE ₂ Ru ₃ Ge ₅ ( RE = La, Ce, Nd, Gd, Tb) Series and Their Magnetic and Metamagnetic Transitions Bugaris, Daniel E.; Malliakas, Christos D.; Bud’ko, Sergey L. Inorganic Chemistry, Vol. 56, Issue 23 https://doi.org/10.1021/acs.inorgchem.7b02389	journal	November 2017
Ternary rare-earth ruthenium and iridium germanides RE3M2Ge3 (RE=Y, Gd–Tm, Lu; M=Ru, Ir) Oliynyk, Anton O.; Stoyko, Stanislav S.; Mar, Arthur Journal of Solid State Chemistry, Vol. 202 https://doi.org/10.1016/j.jssc.2013.03.050	journal	June 2013
The phase transition in 2H-TaS ₂ at 75 K Tidman, J. P.; Singh, O.; Curzon, A. E. Philosophical Magazine, Vol. 30, Issue 5 https://doi.org/10.1080/14786437408207274	journal	November 1974
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648X/aa8f79	journal	October 2017
The high-temperature modification of ScRuSi – Structure, 29 Si and 45 Sc solid state NMR spectroscopy Hoffmann, Rolf-Dieter; Rodewald, Ute Ch.; Haverkamp, Sandra Solid State Sciences, Vol. 72 https://doi.org/10.1016/j.solidstatesciences.2017.07.017	journal	October 2017
Hall coefficient signals orbital differentiation in the Hund’s metal Sr2RuO4 Zingl, Manuel; Mravlje, Jernej; Aichhorn, Markus npj Quantum Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41535-019-0175-y	journal	July 2019
Polymorphism, what it is and how to identify it: a systematic review Brog, Jean-Pierre; Chanez, Claire-Lise; Crochet, Aurelien RSC Advances, Vol. 3, Issue 38 https://doi.org/10.1039/c3ra41559g	journal	January 2013

Similar Records

Helical magnetic order and Fermi surface nesting in noncentrosymmetric ScFeGe

Journal Article · Wed Jan 27 00:00:00 EST 2021 · Physical Review B · OSTI ID:1839697

Karna, Sunil K.; Tristant, D.; Hebert, J. K.; +25 more

Charge Density Wave in the New Polymorphs of RE₂Ru₃Ge₅ (RE = Pr, Sm, Dy)

Journal Article · Thu Feb 16 00:00:00 EST 2017 · Journal of the American Chemical Society · OSTI ID:1839697

Bugaris, Daniel E.; Malliakas, Christos D.; Han, Fei; +11 more

Superconductivity in Y₄RuGe₈ with a Vacancy-Ordered CeNiSi₂-Type Superstructure

Journal Article · Fri Sep 24 00:00:00 EDT 2021 · Chemistry of Materials · OSTI ID:1839697

Bao, Jin-Ke; Zheng, Huihuo; Wen, Jianguo; +8 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Crystals
Fluxes
Crystal structure
Diffraction
Phase transitions

Title: A Noncentrosymmetric Polymorph of LuRuGe

Citation Formats

References (34)

Linked Research (1)

Similar Records

Related Subjects