Synthesis and structural characterization of the type-I clathrates K8AlxSn46–x and Rb8AlxSn46–x (x $≃$ 6.4–9.7)

Baranets, Sviatoslav; Schäfer, Marion; Bobev, Svilen

doi:10.1107/s205322961901427x

Title: Synthesis and structural characterization of the type-I clathrates K₈Al_xSn_46–x and Rb₈Al_xSn_46–x (x $$≃$$ 6.4–9.7)

Abstract

In this work, exploratory studies in the systems A–Al–Sn (A = K and Rb) yielded the clathrates K₈Al_xSn_46–x (potassium aluminium stannide) and Rb₈Al_xSn_46–x (rubidium aluminium stannide), both with the cubic type-I structure (space group $Pm \bar{3} n,$ No. 223; a ≃ 12.0 Å). The Al:Sn ratio is close to the idealized A₈Al₈Sn₃₈ composition and it is shown that it can be varied slightly, in the range of ca ± 1.5, depending on the experimental conditions. Both the (Sn,Al)₂₀ and the (Sn,Al)₂₄ cages in the structure are fully occupied by the guest alkali metal atoms, i.e. K or Rb. The A₈Al₈Sn₃₈ formula has a valence electron count that obeys the valence rules and represents an intrinsic semiconductor, while the experimentally determined compositions ₈Al_8±xSn_38∓x suggest the synthesized materials to be nearly charge-balanced Zintl phases, i.e. they are likely to behave as heavily doped p- or n-type semiconductors.

Authors:

^[1]; Schäfer, Marion ^[1];

^[1]

Univ. of Delaware, Newark, DE (United States)

Publication Date:: 2019-10-24

Research Org.:: Univ. of Delaware, Newark, DE (United States)

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

OSTI Identifier:: 1698004

Alternate Identifier(s):: OSTI ID: 1595738

Grant/Contract Number:: SC0008885

Resource Type:: Accepted Manuscript

Journal Name:: Acta Crystallographica. Section C, Structural Chemistry (Online)

Additional Journal Information:: Journal Name: Acta Crystallographica. Section C, Structural Chemistry (Online); Journal Volume: 75; Journal Issue: 11; Journal ID: ISSN 2053-2296

Publisher:: International Union of Crystallography

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; clathrates; type-I structure; Zintl phases; crystal chemistry

Citation Formats


                    Baranets, Sviatoslav, Schäfer, Marion, and Bobev, Svilen. Synthesis and structural characterization of the type-I clathrates K8AlxSn46–x and Rb8AlxSn46–x (x $≃$ 6.4–9.7).  United States: N. p., 2019. 
Web.  doi:10.1107/s205322961901427x.

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                    Baranets, Sviatoslav, Schäfer, Marion, & Bobev, Svilen. Synthesis and structural characterization of the type-I clathrates K8AlxSn46–x and Rb8AlxSn46–x (x $≃$ 6.4–9.7).  United States.  https://doi.org/10.1107/s205322961901427x

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                    Baranets, Sviatoslav, Schäfer, Marion, and Bobev, Svilen. Thu .  
"Synthesis and structural characterization of the type-I clathrates K8AlxSn46–x and Rb8AlxSn46–x (x $≃$ 6.4–9.7)".  United States.  https://doi.org/10.1107/s205322961901427x.  https://www.osti.gov/servlets/purl/1698004.

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@article{osti_1698004,

  title        = {Synthesis and structural characterization of the type-I clathrates K8AlxSn46–x and Rb8AlxSn46–x (x $≃$ 6.4–9.7)},

  author       = {Baranets, Sviatoslav and Schäfer, Marion and Bobev, Svilen},

  abstractNote = {In this work, exploratory studies in the systems A–Al–Sn (A = K and Rb) yielded the clathrates K8AlxSn46–x (potassium aluminium stannide) and Rb8AlxSn46–x (rubidium aluminium stannide), both with the cubic type-I structure (space group Pm 3 ¯n, No. 223; a ≃ 12.0 Å). The Al:Sn ratio is close to the idealized A8Al8Sn38 composition and it is shown that it can be varied slightly, in the range of ca ± 1.5, depending on the experimental conditions. Both the (Sn,Al)20 and the (Sn,Al)24 cages in the structure are fully occupied by the guest alkali metal atoms, i.e. K or Rb. The A8Al8Sn38 formula has a valence electron count that obeys the valence rules and represents an intrinsic semiconductor, while the experimentally determined compositions 8Al8±xSn38∓x suggest the synthesized materials to be nearly charge-balanced Zintl phases, i.e. they are likely to behave as heavily doped p- or n-type semiconductors.},

  doi          = {10.1107/s205322961901427x},

  journal      = {Acta Crystallographica. Section C, Structural Chemistry (Online)},

  number       = 11,

  volume       = 75,

  place        = {United States},

  year         = {2019},

  month        = {10}

}

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Figures / Tables:

Figure 1: Representation of the polyhedral cages in Rb₈Al_{7.5 (1)}Sn_38.5. The anisotropic displacement parameters (ADP's) are drawn at the 95% probability level. The framework sites are colored as follows: Sn1/Al1 24$k$ site is red, Sn2/Al2 16$i$ site is orange, Sn3/Al3 6$c$ site is black. The Rb atoms are shown inmore »

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Title: Synthesis and structural characterization of the type-I clathrates K8AlxSn46–x and Rb8AlxSn46–x (x $$≃$$ 6.4–9.7)

Abstract

Citation Formats

Figures / Tables:

Synthesis of Group IV Clathrates for Photovoltaics journal, October 2013

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Synthesis and characterization of framework-substituted Cs8Na16Cu5Ge131 journal, February 2009

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publCIF : software for editing, validating and formatting crystallographic information files journal, June 2010

K and Ba distribution in the structures of the clathrate compounds K x Ba 16− x (Ga,Sn) 136 ( x = 0.8, 4.4, and 12.9) and K x Ba 8− x (Ga,Sn) 46 ( x = 0.3) journal, March 2013

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Title: Synthesis and structural characterization of the type-I clathrates K₈Al_xSn_46–x and Rb₈Al_xSn_46–x (x $$≃$$ 6.4–9.7)

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Clathrate Structure of Silicon Na8Si46 and NaxSi136 (x < 11)
journal, December 1965

Copper and Zinc Substitutions in Clathrates of Tin: Synthesis, Structural Characterization, and Physical Properties of A ₈ Cu _2.67 Sn _43.33 and A ₈ Zn ₄ Sn ₄₂ ( A = K, Rb, Cs) with the Type-I Structure
journal, August 2013

Clathrate thermoelectrics
journal, October 2016

New type-I clathrates with ordered Eu distribution
journal, August 2006

Mechanism of Rare Earth Incorporation and Crystal Growth of Rare Earth Containing Type-I Clathrates
journal, November 2015

Ternary Compounds in the Sn-Rich Section of the Ba–Ga–Sn System: Ba8Ga16–xSn30+x (1.1 ≤ x ≤ 2.8) Clathrates of Type-I and Type-VIII, and BaGa2–xSn4+x (x ≈ 0.2) with a Clathrate-like Structure
journal, August 2011

Clathrates of Group 14 with Alkali Metals: An Exploration
journal, August 2000

STRUCTURE TIDY – a computer program to standardize crystal structure data
journal, April 1987

publCIF : software for editing, validating and formatting crystallographic information files
journal, June 2010

K and Ba distribution in the structures of the clathrate compounds K x Ba 16− x (Ga,Sn) 136 ( x = 0.8, 4.4, and 12.9) and K x Ba 8− x (Ga,Sn) 46 ( x = 0.3)
journal, March 2013

New Type-I and Type-II Clathrates in the Systems Cs–Na–Ga–Si, Rb–Na–Ga–Si, and Rb–Na–Zn–Si
journal, March 2014

Synthesis, Structural Characterization, and Physical Properties of the Type-I Clathrates A ₈ Zn ₁₈ As ₂₈ ( A = K, Rb, Cs) and Cs ₈ Cd ₁₈ As ₂₈
journal, September 2012

Darstellung und Struktur weiterer ternärer Phasen mit modifizierter K8Ge46-Käfigstruktur / Preparation and Crystal Structure of Ternary Phases with a Modified K8Ge46 Clathrat Structure
journal, December 1977

Tin Clathrates with the Type II Structure
journal, January 2013

Type I Clathrates as Novel Silicon Anodes: An Electrochemical and Structural Investigation
journal, May 2015

Crystal structure of [4-(2,2,6,6-tetramethylpiperidinyl-N-oxyl)]-4'-(4-propyl) biphenyl-4-carboxylate, C50H64N2O6 and of [4-(2,2,6,6-tetramethylpiperidinyl-N-oxyl)]-4'-(4-pentylcyclohexyl)biphenyl-4-carboxylate, C33H46NO3, two nitroxide radicals
journal, April 1998

Crystal structure of ЗH-1,2-benzodithiol-3-one 1,1-dioxide, C7H4O3S2
journal, April 1998