Sulfur p-band hole generation in β-BaCu2S2. Synthesis of metallic KxBa1-xCu2S2 from molten mixed K-Ba polysulfide salts

Xiang Zhang, Tim Hogan, Carl R. Kannewurf, Mercouri G Kanatzidis

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

The reaction of Cu with molten mixed polysulfide K2-2xBaxSy flux produced KxBa1-xCu2S2 (0.1 <x <0.4) at 450°C. Crystal data for K0.36Ba0.64Cu2S2 at 23°C (Mo Kα radiation): a = 3.890(1) Å; c = 12.753(3) Å; V= 192.9(1) Å3; Z = 1; Dcalc = 5.055 g cm-3; space group I4/mmm (no. 139); 2θmax = 80°; Mo Kα radiation; number of data collected, 545; number of independent data, 307; independent data observed with I > 3σ(I), 196; number of variables, 8; μ = 187.02 cm-1; final R = 0.034; Rw = 0.047; goodness-of-fit = 2.32. The structure is isomorphous to that of β-BaCu2S2 (or the well-known ThCr2Si2 structure), with anti-PbO type [Cu2S2] slabs and a statistical disorder between K+-Ba2+ ions. Substitution of K+ cation for Ba2+ gives rise to mixed valency and a p-type metallic compound. Charge transport properties are reported.

Original languageEnglish
Pages (from-to)1-5
Number of pages5
JournalJournal of Alloys and Compounds
Volume236
Issue number1-2
Publication statusPublished - Apr 1 1996

Fingerprint

Metallic compounds
Polysulfides
Sulfur
Transport properties
Cations
Molten materials
Charge transfer
Substitution reactions
Salts
Positive ions
Ions
Fluxes
polysulfide

Keywords

  • Chalcogenides
  • Crystal structure
  • KBaCuS
  • Properties
  • Synthesis

ASJC Scopus subject areas

  • Metals and Alloys

Cite this

Sulfur p-band hole generation in β-BaCu2S2. Synthesis of metallic KxBa1-xCu2S2 from molten mixed K-Ba polysulfide salts. / Zhang, Xiang; Hogan, Tim; Kannewurf, Carl R.; Kanatzidis, Mercouri G.

In: Journal of Alloys and Compounds, Vol. 236, No. 1-2, 01.04.1996, p. 1-5.

Research output: Contribution to journalArticle

@article{aeec91443a0e437894e44a51381c7172,
title = "Sulfur p-band hole generation in β-BaCu2S2. Synthesis of metallic KxBa1-xCu2S2 from molten mixed K-Ba polysulfide salts",
abstract = "The reaction of Cu with molten mixed polysulfide K2-2xBaxSy flux produced KxBa1-xCu2S2 (0.1 0.36Ba0.64Cu2S2 at 23°C (Mo Kα radiation): a = 3.890(1) {\AA}; c = 12.753(3) {\AA}; V= 192.9(1) {\AA}3; Z = 1; Dcalc = 5.055 g cm-3; space group I4/mmm (no. 139); 2θmax = 80°; Mo Kα radiation; number of data collected, 545; number of independent data, 307; independent data observed with I > 3σ(I), 196; number of variables, 8; μ = 187.02 cm-1; final R = 0.034; Rw = 0.047; goodness-of-fit = 2.32. The structure is isomorphous to that of β-BaCu2S2 (or the well-known ThCr2Si2 structure), with anti-PbO type [Cu2S2] slabs and a statistical disorder between K+-Ba2+ ions. Substitution of K+ cation for Ba2+ gives rise to mixed valency and a p-type metallic compound. Charge transport properties are reported.",
keywords = "Chalcogenides, Crystal structure, KBaCuS, Properties, Synthesis",
author = "Xiang Zhang and Tim Hogan and Kannewurf, {Carl R.} and Kanatzidis, {Mercouri G}",
year = "1996",
month = "4",
day = "1",
language = "English",
volume = "236",
pages = "1--5",
journal = "Journal of Alloys and Compounds",
issn = "0925-8388",
publisher = "Elsevier BV",
number = "1-2",

}

TY - JOUR

T1 - Sulfur p-band hole generation in β-BaCu2S2. Synthesis of metallic KxBa1-xCu2S2 from molten mixed K-Ba polysulfide salts

AU - Zhang, Xiang

AU - Hogan, Tim

AU - Kannewurf, Carl R.

AU - Kanatzidis, Mercouri G

PY - 1996/4/1

Y1 - 1996/4/1

N2 - The reaction of Cu with molten mixed polysulfide K2-2xBaxSy flux produced KxBa1-xCu2S2 (0.1 0.36Ba0.64Cu2S2 at 23°C (Mo Kα radiation): a = 3.890(1) Å; c = 12.753(3) Å; V= 192.9(1) Å3; Z = 1; Dcalc = 5.055 g cm-3; space group I4/mmm (no. 139); 2θmax = 80°; Mo Kα radiation; number of data collected, 545; number of independent data, 307; independent data observed with I > 3σ(I), 196; number of variables, 8; μ = 187.02 cm-1; final R = 0.034; Rw = 0.047; goodness-of-fit = 2.32. The structure is isomorphous to that of β-BaCu2S2 (or the well-known ThCr2Si2 structure), with anti-PbO type [Cu2S2] slabs and a statistical disorder between K+-Ba2+ ions. Substitution of K+ cation for Ba2+ gives rise to mixed valency and a p-type metallic compound. Charge transport properties are reported.

AB - The reaction of Cu with molten mixed polysulfide K2-2xBaxSy flux produced KxBa1-xCu2S2 (0.1 0.36Ba0.64Cu2S2 at 23°C (Mo Kα radiation): a = 3.890(1) Å; c = 12.753(3) Å; V= 192.9(1) Å3; Z = 1; Dcalc = 5.055 g cm-3; space group I4/mmm (no. 139); 2θmax = 80°; Mo Kα radiation; number of data collected, 545; number of independent data, 307; independent data observed with I > 3σ(I), 196; number of variables, 8; μ = 187.02 cm-1; final R = 0.034; Rw = 0.047; goodness-of-fit = 2.32. The structure is isomorphous to that of β-BaCu2S2 (or the well-known ThCr2Si2 structure), with anti-PbO type [Cu2S2] slabs and a statistical disorder between K+-Ba2+ ions. Substitution of K+ cation for Ba2+ gives rise to mixed valency and a p-type metallic compound. Charge transport properties are reported.

KW - Chalcogenides

KW - Crystal structure

KW - KBaCuS

KW - Properties

KW - Synthesis

UR - http://www.scopus.com/inward/record.url?scp=0030127062&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0030127062&partnerID=8YFLogxK

M3 - Article

VL - 236

SP - 1

EP - 5

JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

SN - 0925-8388

IS - 1-2

ER -