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Syntheses, Structures and Properties of Alkali and Alkaline Earth Metal Diamond-Like Compounds Li2MgMSe4 (M = Ge, Sn).

ABSTRACT: Two new diamond-like (DL) chalcogenides, Li2MgGeSe4 and Li2MgSnSe4, have been successfully synthesized using a conventional high-temperature solid-state method. The two compounds crystallize in the non-centrosymmetric space group Pmn21 with a = 8.402 (14) Å, b = 7.181 (12) Å, c = 6.728 (11) Å, Z = 2 for Li2MgSnSe4, and a = 8.2961 (7) Å, b = 7.0069 (5) Å, c = 6.6116 (6) Å, Z = 2 for Li2MgGeSe4. The calculated results show that the second harmonic generation (SHG) coefficients of Li2MgSnSe4 (d33 = 12.19 pm/v) and Li2MgGeSe4 (d33 = -14.77 pm/v), mainly deriving from the [MSe4] (M = Ge, Sn) tetrahedral units, are close to the one in the benchmark AgGaS2 (d14 = 13.7 pm/V). The calculated band gaps for Li2MgSnSe4 and Li2MgGeSe4 are 2.42 and 2.44 eV, respectively. Moreover, the two compounds are the first series of alkali and alkaline-earth metal DL compounds in the I2-II-IV-VI4 family, enriching the structural diversity of DL compounds.

SUBMITTER: Gao H 

PROVIDER: S-EPMC8537313 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature

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Syntheses, Structures and Properties of Alkali and Alkaline Earth Metal Diamond-Like Compounds Li<sub>2</sub>MgMSe<sub>4</sub> (M = Ge, Sn).

Gao Hongbo H   Zhang Kewang K   Abudurusuli Ailijiang A   Bai Chen C   Yang Zhihua Z   Lai Kangrong K   Li Junjie J   Pan Shilie S  

Materials (Basel, Switzerland) 20211018 20

Two new diamond-like (DL) chalcogenides, Li<sub>2</sub>MgGeSe<sub>4</sub> and Li<sub>2</sub>MgSnSe<sub>4</sub>, have been successfully synthesized using a conventional high-temperature solid-state method. The two compounds crystallize in the non-centrosymmetric space group <i>Pmn</i>2<sub>1</sub> with <i>a</i> = 8.402 (14) Å, <i>b</i> = 7.181 (12) Å, <i>c</i> = 6.728 (11) Å, <i>Z</i> = 2 for Li<sub>2</sub>MgSnSe<sub>4</sub>, and <i>a</i> = 8.2961 (7) Å, <i>b</i> = 7.0069 (5) Å, <i>c</i> = 6.6116  ...[more]

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