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

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13 Scopus citations


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
Issue number19
StatePublished - Sep 15 2015

ASJC Scopus subject areas

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


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