Thermoelectric Properties of Ba1.9Ca2.4Mg9.7Si7: A New Silicide Zintl Phase with the Zr2Fe12P7 Structure Type

Kurt Silsby, Fan Sui, Xiaowei Ma, Susan M. Kauzlarich, Susan E. Latturner

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Ba1.9Ca2.4Mg9.7Si7 was grown as large crystals from the reaction of silicon with barium and calcium in Mg/Al flux. This compound is a charge-balanced Zintl phase with the Zr2Fe12P7 structure type in hexagonal space group P6¯ (a = 11.196(2) Å, c = 4.4595(9) Å); barium occupies the Zr sites, the lighter alkaline earths (Mg, Ca) mix on the Fe sites, and silicon occupies the phosphorus sites. An isostructural germanide (Ba1.2Sr0.9Mg11.9Ge7, a = 11.064(1) Å, c = 4.3709(6) Å)) was similarly synthesized from reactions of germanium with barium and strontium in Mg/Al flux. Density of states calculations indicate these phases are semimetals, in agreement with their charge-balanced nature. Measurements of electrical resistivity, thermal conductivity, and Seebeck coefficient were carried out from 300-1000 K to investigate the thermoelectric properties of Ba1.9Ca2.4Mg9.7Si7. This compound is an n-type semimetal with low thermal conductivity (2 W/(m·K)), moderate Seebeck coefficient (-200 μV/K at 900 K), and a thermoelectric figure of merit ZT of 0.35 at 900 K.

Original languageEnglish (US)
Pages (from-to)6708-6716
Number of pages9
JournalChemistry of Materials
Volume27
Issue number19
DOIs
StatePublished - Sep 15 2015

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Barium
Metalloids
Seebeck coefficient
Silicon
Thermal conductivity
Fluxes
Germanium
Strontium
Phosphorus
Calcium
Earth (planet)
Crystals

ASJC Scopus subject areas

  • Materials Chemistry
  • Chemical Engineering(all)
  • Chemistry(all)

Cite this

Thermoelectric Properties of Ba1.9Ca2.4Mg9.7Si7 : A New Silicide Zintl Phase with the Zr2Fe12P7 Structure Type. / Silsby, Kurt; Sui, Fan; Ma, Xiaowei; Kauzlarich, Susan M.; Latturner, Susan E.

In: Chemistry of Materials, Vol. 27, No. 19, 15.09.2015, p. 6708-6716.

Research output: Contribution to journalArticle

Silsby, Kurt ; Sui, Fan ; Ma, Xiaowei ; Kauzlarich, Susan M. ; Latturner, Susan E. / Thermoelectric Properties of Ba1.9Ca2.4Mg9.7Si7 : A New Silicide Zintl Phase with the Zr2Fe12P7 Structure Type. In: Chemistry of Materials. 2015 ; Vol. 27, No. 19. pp. 6708-6716.
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abstract = "Ba1.9Ca2.4Mg9.7Si7 was grown as large crystals from the reaction of silicon with barium and calcium in Mg/Al flux. This compound is a charge-balanced Zintl phase with the Zr2Fe12P7 structure type in hexagonal space group P6¯ (a = 11.196(2) {\AA}, c = 4.4595(9) {\AA}); barium occupies the Zr sites, the lighter alkaline earths (Mg, Ca) mix on the Fe sites, and silicon occupies the phosphorus sites. An isostructural germanide (Ba1.2Sr0.9Mg11.9Ge7, a = 11.064(1) {\AA}, c = 4.3709(6) {\AA})) was similarly synthesized from reactions of germanium with barium and strontium in Mg/Al flux. Density of states calculations indicate these phases are semimetals, in agreement with their charge-balanced nature. Measurements of electrical resistivity, thermal conductivity, and Seebeck coefficient were carried out from 300-1000 K to investigate the thermoelectric properties of Ba1.9Ca2.4Mg9.7Si7. This compound is an n-type semimetal with low thermal conductivity (2 W/(m·K)), moderate Seebeck coefficient (-200 μV/K at 900 K), and a thermoelectric figure of merit ZT of 0.35 at 900 K.",
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