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          Institute: MPI für Chemische Physik fester Stoffe     Collection: publications 2013     Display Documents



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ID: 671319.0, MPI für Chemische Physik fester Stoffe / publications 2013
New Monoclinic Phase at the Composition Cu2SnSe3 and Its Thermoelectric Properties
Authors:Fan, J.; Carrillo-Cabrera, W.; Akselrud, L.; Antonyshyn, I.; Chen, L. D.; Grin, Y.
Language:English
Date of Publication (YYYY-MM-DD):2013-10-07
Title of Journal:Inorganic Chemistry
Volume:52
Issue / Number:19
Start Page:11067
End Page:11074
Review Status:not specified
Audience:Not Specified
Abstract / Description:A new monoclinic phase (m2) of ternary diamond-like compound Cu2SnSe3 was synthesized by reaction of the elements at 850 K. The crystal structure of m2-Cu2SnSe3 was determined through electron diffraction tomography and refined by full-profile techniques using synchrotron X-ray powder diffraction data (space group Cc, a = 6.9714(2) angstrom, b = 12.0787(5) angstrom, c = 13.3935(5) angstrom, beta = 99.865(5)degrees, Z = 8). Thermal analysis and annealing experiments suggest that m2-Cu2SnSe3 is a low-temperature phase, while the high-temperature phase has a cubic crystal structure. According to quantum chemical calculations, m2-Cu2SnSe3 is a narrow-gap semiconductor. A study of the chemical bonding, applying the electron localizability approach, reveals covalent polar Cu-Se and Sn-Se interactions in the crystal structure. Thermoelectric properties were measured on a specimen consolidated using spark plasma sintering (SPS), confirming the semiconducting character. The thermoelectric figure of merit ZT reaches a maximum value of 0.33 at 650 K.
External Publication Status:published
Document Type:Article
Communicated by:Ina Werner
Affiliations:MPI für chemische Physik fester Stoffe
Identifiers:ISI:000326319800049 [ID No:1]
ISSN:0020-1669 [ID No:2]
DOI:10.1021/ic401317k
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