Semiconducting Ba3Sn3Sb4 and Metallic Ba7–xSn11Sb15–y (x = 0.4, y = 0.6) Zintl Phases

Chen, Haijie; Narayan, Awadhesh; Stoumpos, Constantinos C.; Zhao, Jing; Han, Fei; Chung, Duck Young; Wagner, Lucas K.; Kwok, Wai-Kwong; Kanatzidis, Mercouri G.

doi:10.1021/acs.inorgchem.7b02352

Title: Semiconducting Ba₃Sn₃Sb₄ and Metallic Ba_7–xSn₁₁Sb_15–y (x = 0.4, y = 0.6) Zintl Phases

Abstract

In this paper, we report the discovery of two ternary Zintl phases Ba₃Sn₃Sb₄ and Ba_7-xSn₁₁Sb_15-y, (x = 0.4, y = 0.6). Ba₃Sn₃Sb₄ adopts the monoclinic space group P2₁/c with a = 14.669(3) Å, b = 6.9649(14) Å, c = 13.629(3) Å, and β = 104.98(3)°. It features a unique corrugated two-dimensional (2D) structure consisting of [Sn₃Sb₄]^6- layers extending along the ab plane with Ba²⁺ atoms sandwiched between them. The non-stoichiometric Ba_6.6Sn₁₁Sb_14.4 has a complex one-dimensional (1D) structure adopting the orthorhombic space group Pnma, with unit cell parameters a = 37.964(8) Å, b = 4.4090(9) Å and c = 24.682(5) Å. It consists of large double Sn-Sb ribbons separated by Ba²⁺ atoms. Ba3Sn3Sb4 is an n-type semiconductor which has a narrow energy gap of ~0.18 eV and a room temperature carrier concentration of ~4.2 × 10¹⁸ cm^-3. Lastly, Ba_6.6Sn₁₁Sb_14.4 is determined to be a metal with electrons being the dominant carriers.

Authors:

^[1]; Narayan, Awadhesh ^[2];

^[3];

^[3]; Han, Fei ^[4]; Chung, Duck Young ^[4]; Wagner, Lucas K. ^[2]; Kwok, Wai-Kwong ^[4];

^[1]

Northwestern Univ., Evanston, IL (United States). Department of Chemistry; Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
University of Illinois at Urbana−Champaign, Champaign, IL (United States). Department of Physics
Northwestern Univ., Evanston, IL (United States). Department of Chemistry
Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division

Publication Date:: Wed Nov 08 00:00:00 EST 2017

Research Org.:: Argonne National Laboratory (ANL), Argonne, IL (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Emergent Superconductivity (CES)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

OSTI Identifier:: 1415609

Grant/Contract Number:: AC02-06CH11357; AC0298CH1088

Resource Type:: Accepted Manuscript

Journal Name:: Inorganic Chemistry

Additional Journal Information:: Journal Volume: 56; Journal Issue: 22; Journal ID: ISSN 0020-1669

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Metal; Semiconductor; Zintl phase

Citation Formats


                    Chen, Haijie, Narayan, Awadhesh, Stoumpos, Constantinos C., Zhao, Jing, Han, Fei, Chung, Duck Young, Wagner, Lucas K., Kwok, Wai-Kwong, and Kanatzidis, Mercouri G. Semiconducting Ba3Sn3Sb4 and Metallic Ba7–xSn11Sb15–y (x = 0.4, y = 0.6) Zintl Phases.  United States: N. p., 2017. 
Web.  doi:10.1021/acs.inorgchem.7b02352.

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                    Chen, Haijie, Narayan, Awadhesh, Stoumpos, Constantinos C., Zhao, Jing, Han, Fei, Chung, Duck Young, Wagner, Lucas K., Kwok, Wai-Kwong, & Kanatzidis, Mercouri G. Semiconducting Ba3Sn3Sb4 and Metallic Ba7–xSn11Sb15–y (x = 0.4, y = 0.6) Zintl Phases.  United States.  https://doi.org/10.1021/acs.inorgchem.7b02352

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                    Chen, Haijie, Narayan, Awadhesh, Stoumpos, Constantinos C., Zhao, Jing, Han, Fei, Chung, Duck Young, Wagner, Lucas K., Kwok, Wai-Kwong, and Kanatzidis, Mercouri G. Wed .  
"Semiconducting Ba3Sn3Sb4 and Metallic Ba7–xSn11Sb15–y (x = 0.4, y = 0.6) Zintl Phases".  United States.  https://doi.org/10.1021/acs.inorgchem.7b02352.  https://www.osti.gov/servlets/purl/1415609.

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@article{osti_1415609,

  title        = {Semiconducting Ba3Sn3Sb4 and Metallic Ba7–xSn11Sb15–y (x = 0.4, y = 0.6) Zintl Phases},

  author       = {Chen, Haijie and Narayan, Awadhesh and Stoumpos, Constantinos C. and Zhao, Jing and Han, Fei and Chung, Duck Young and Wagner, Lucas K. and Kwok, Wai-Kwong and Kanatzidis, Mercouri G.},

  abstractNote = {In this paper, we report the discovery of two ternary Zintl phases Ba3Sn3Sb4 and Ba7-xSn11Sb15-y, (x = 0.4, y = 0.6). Ba3Sn3Sb4 adopts the monoclinic space group P21/c with a = 14.669(3) Å, b = 6.9649(14) Å, c = 13.629(3) Å, and β = 104.98(3)°. It features a unique corrugated two-dimensional (2D) structure consisting of [Sn3Sb4]6- layers extending along the ab plane with Ba2+ atoms sandwiched between them. The non-stoichiometric Ba6.6Sn11Sb14.4 has a complex one-dimensional (1D) structure adopting the orthorhombic space group Pnma, with unit cell parameters a = 37.964(8) Å, b = 4.4090(9) Å and c = 24.682(5) Å. It consists of large double Sn-Sb ribbons separated by Ba2+ atoms. Ba3Sn3Sb4 is an n-type semiconductor which has a narrow energy gap of ~0.18 eV and a room temperature carrier concentration of ~4.2 × 1018 cm-3. Lastly, Ba6.6Sn11Sb14.4 is determined to be a metal with electrons being the dominant carriers.},

  doi          = {10.1021/acs.inorgchem.7b02352},

  journal      = {Inorganic Chemistry},

  number       = 22,

  volume       = 56,

  place        = {United States},

  year         = {Wed Nov 08 00:00:00 EST 2017},

  month        = {Wed Nov 08 00:00:00 EST 2017}

}

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Title: Semiconducting Ba3Sn3Sb4 and Metallic Ba7–xSn11Sb15–y (x = 0.4, y = 0.6) Zintl Phases

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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

Generalized Gradient Approximation Made Simple journal, October 1996

Synthesis, Crystal, and Electronic Structure of the New Ternary Zintl Phase Eu2-xMg2-yGe3 (x = 0.1; y = 0.5) journal, June 2012

Rationally Designing High-Performance Bulk Thermoelectric Materials journal, August 2016

Physics of Semiconductor Devices book, January 2007

Crystal Growth, Structures, and Properties of the Complex Borides, LaOs 2 Al 2 B and La 2 Os 2 AlB 2 journal, August 2015

Synthesis, Structure, and Complex Magnetism of MIr 2 In 8 (M = Eu, Sr) journal, March 2016

Title: Semiconducting Ba₃Sn₃Sb₄ and Metallic Ba_7–xSn₁₁Sb_15–y (x = 0.4, y = 0.6) Zintl Phases

Polyanionic Clusters and Networks of the Early p-Element Metals in the Solid State: Beyond the Zintl Boundary
journal, February 2000

Structure and chemical bonding in zintl-phases containing lithium
journal, January 1990

Ba ₄ In ₈ Sb ₁₆ : Thermoelectric Properties of a New Layered Zintl Phase with Infinite Zigzag Sb Chains and Pentagonal Tubes
journal, November 1999

Structure and Thermoelectric Properties of Ba6Ge25−x, Ba6Ge23Sn2, and Ba6Ge22In3: Zintl Phases with a Chiral Clathrate Structure
journal, September 2000

A Unique Framework in BaGa ₂ Sb ₂ : A New Zintl Phase with Large Tunnels
journal, July 2001

Zintl Phases as Thermoelectric Materials: Tuned Transport Properties of the Compounds CaxYb1-xZn2Sb2
journal, November 2005

Zintl phases for thermoelectric devices
journal, January 2007

Zintl Chemistry for Designing High Efficiency Thermoelectric Materials ^† ^‡
journal, February 2010

Thermoelectric Enhancement in BaGa ₂ Sb ₂ by Zn Doping
journal, February 2015

BaSn3: A Superconductor at the Border of Zintl Phases and Intermetallic Compounds. Real-Space Analysis of Band Structures
journal, December 1997

Superconductivity in the intermetallic pnictide compound ${Ca}_{11} {Bi}_{10 - x}$
journal, February 2014

Enhanced high-pressure superconductivity and local structure of the ${Ba}_{8} {Si}_{46}$ clathrate
journal, September 2016

Yb ₉ Zn ₄ Bi ₉ : Extension of the Zintl Concept to the Mixed-Valent Spectator Cations ^†
journal, December 2001

Magnetism and colossal magnetoresistance in the compound Sr14MnSb11
journal, June 1998

Tuning Magnetism of [MnSb ₄ ] ^9– Cluster in Yb ₁₄ MnSb ₁₁ through Chemical Substitutions on Yb Sites: Appearance and Disappearance of Spin Reorientation
journal, September 2016

Eu ₁₀ Mn ₆ Sb ₁₃ : A New Ternary Rare-Earth Transition-Metal Zintl Phase
journal, July 2003

Colossal Magnetoresistance in a Rare Earth Zintl Compound with a New Structure Type: EuIn ₂ P ₂
journal, January 2006

Yb5In2Sb6: A New Rare Earth Zintl Phase with a Narrow Band Gap
journal, November 2000

Yb ₈ Ge ₃ Sb ₅ , a Metallic Mixed-Valent Zintl Phase Containing the Polymeric ¹ _∞ [Ge ₃ ^4- ] Anions
journal, April 2004

Temperature-induced abrupt volume inflation in the mixed-valence ternary Zintl phase Yb8Ge3Sb5
journal, January 2005

Traversing the Metal-Insulator Transition in a Zintl Phase: Rational Enhancement of Thermoelectric Efficiency in Yb ₁₄ Mn _{1− x} Al _x Sb ₁₁
journal, September 2008

Thinking Like a Chemist: Intuition in Thermoelectric Materials
journal, April 2016

Engineering half-Heusler thermoelectric materials using Zintl chemistry
journal, May 2016

Synthesis and Structure of Ba ₂ Sn ₃ Sb ₆ , a Zintl Phase Containing Channels and Chains
journal, January 1996

Synthesis and Structure of the Zintl Phase SrSn ₃ Sb ₄
journal, August 1997

Superconductivity in Ba2Sn3Sb6 and SrSn3Sb4
journal, May 2002

NaSn ₂ As ₂ : An Exfoliatable Layered van der Waals Zintl Phase
journal, October 2016

EuSn ₂ As ₂ : an exfoliatable magnetic layered Zintl–Klemm phase
journal, January 2017

From complex magnetism ordering to simple ferromagnetism in two-dimensional $LaCrS b_{3}$ by hole doping
journal, October 2016

A short history of SHELX
journal, December 2007

Charge Density Wave and Narrow Energy Gap at Room Temperature in 2D Pb _{3– x} Sb _{1+ x} S ₄ Te _2−δ with Square Te Sheets
journal, August 2017

New Contributions to the Optics of Intensely Light-Scattering Materials Part I
journal, January 1948

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Generalized Gradient Approximation Made Simple
journal, October 1996

Synthesis, Crystal, and Electronic Structure of the New Ternary Zintl Phase Eu2-xMg2-yGe3 (x = 0.1; y = 0.5)
journal, June 2012

Rationally Designing High-Performance Bulk Thermoelectric Materials
journal, August 2016

Physics of Semiconductor Devices
book, January 2007

Crystal Growth, Structures, and Properties of the Complex Borides, LaOs ₂ Al ₂ B and La ₂ Os ₂ AlB ₂
journal, August 2015

Synthesis, Structure, and Complex Magnetism of MIr ₂ In ₈ (M = Eu, Sr)
journal, March 2016