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

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

doi:10.1021/acs.inorgchem.7b02352

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

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

^*Corresponding author for this work

Chemistry

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Abstract

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 nonstoichiometric 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. Ba_6.6Sn₁₁Sb_14.4 is determined to be a metal with electrons being the dominant carriers.

Original language	English (US)
Pages (from-to)	14251-14259
Number of pages	9
Journal	Inorganic chemistry
Volume	56
Issue number	22
DOIs	https://doi.org/10.1021/acs.inorgchem.7b02352
State	Published - Nov 20 2017

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Physical and Theoretical Chemistry
Inorganic Chemistry

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10.1021/acs.inorgchem.7b02352

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@article{e9601c39f5434fabaf0717dfbac6fa3a,

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

abstract = "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) {\AA}, b = 6.9649(14) {\AA}, c = 13.629(3) {\AA}, 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 nonstoichiometric Ba6.6Sn11Sb14.4 has a complex one-dimensional (1D) structure adopting the orthorhombic space group Pnma, with unit cell parameters a = 37.964(8) {\AA}, b = 4.4090(9) {\AA}, and c = 24.682(5) {\AA}. 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. Ba6.6Sn11Sb14.4 is determined to be a metal with electrons being the dominant carriers.",

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

note = "Funding Information: This work was supported primarily by the Center for Emergent Superconductivity, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award No. DEAC0298CH1088. Research at Argonne was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. Computational resources were provided by the University of Illinois Campus Cluster. This work made use of the EPIC, Keck-II, and/or SPID facility(ies) of Northwestern University{\textquoteright}s NUANCE Center, which has received support from the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF ECCS-1542205), the MRSEC program (NSF DMR-1121262) at the Materials Research Center, the International Institute for Nanotechnology (IIN), and the Keck Foundation; and the State of Illinois, through the IIN. Publisher Copyright: {\textcopyright} 2017 American Chemical Society.",

year = "2017",

month = nov,

day = "20",

doi = "10.1021/acs.inorgchem.7b02352",

language = "English (US)",

volume = "56",

pages = "14251--14259",

journal = "Inorganic Chemistry",

issn = "0020-1669",

publisher = "American Chemical Society",

number = "22",

}

TY - JOUR

T1 - Semiconducting Ba3Sn3Sb4 and Metallic Ba7-xSn11Sb15-y (x = 0.4, y = 0.6) Zintl Phases

AU - Chen, Haijie

AU - Narayan, Awadhesh

AU - Stoumpos, Constantinos C.

AU - Zhao, Jing

AU - Han, Fei

AU - Chung, Duck Young

AU - Wagner, Lucas K.

AU - Kwok, Wai Kwong

AU - Kanatzidis, Mercouri G.

N1 - Funding Information: This work was supported primarily by the Center for Emergent Superconductivity, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award No. DEAC0298CH1088. Research at Argonne was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. Computational resources were provided by the University of Illinois Campus Cluster. This work made use of the EPIC, Keck-II, and/or SPID facility(ies) of Northwestern University’s NUANCE Center, which has received support from the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF ECCS-1542205), the MRSEC program (NSF DMR-1121262) at the Materials Research Center, the International Institute for Nanotechnology (IIN), and the Keck Foundation; and the State of Illinois, through the IIN. Publisher Copyright: © 2017 American Chemical Society.

PY - 2017/11/20

Y1 - 2017/11/20

N2 - 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 nonstoichiometric 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. Ba6.6Sn11Sb14.4 is determined to be a metal with electrons being the dominant carriers.

AB - 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 nonstoichiometric 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. Ba6.6Sn11Sb14.4 is determined to be a metal with electrons being the dominant carriers.

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U2 - 10.1021/acs.inorgchem.7b02352

DO - 10.1021/acs.inorgchem.7b02352

M3 - Article

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AN - SCOPUS:85034641273

SN - 0020-1669

VL - 56

SP - 14251

EP - 14259

JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 22

ER -

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

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CCDC 1574148: Experimental Crystal Structure Determination

CCDC 1574149: Experimental Crystal Structure Determination

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

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CCDC 1574148: Experimental Crystal Structure Determination

CCDC 1574149: Experimental Crystal Structure Determination

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