Metal ion displacements in noncentrosymmetric chalcogenides La3Ga1.67S7, La3Ag0.6GaCh7 (Ch=S, Se), and La3MGaSe7 (M=Zn, Cd)
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- 作者：Abishek K. Iyera ; Wenlong Yina ; b ; Brent W. Rudyka ; Xinsong Lina ; c ; Tom Nilgesd ; Arthur Mara ; arthur.mar@ualberta.ca" class="auth_mail" title="E-mail the corresponding author
- 关键词：Chalcogenides ; Crystal structure ; Electronic structure ; X-ray photoelectron spectroscopy
- 刊名：Journal of Solid State Chemistry
- 出版年：2016
- 出版时间：November 2016
- 年：2016
- 卷：243
- 期：Complete
- 页码：221-231
- 全文大小：4158 K
文摘
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La3M1–xGaCh7 (M =Ga, Ag, Zn, Cd; Ch =S, Se) adopt related hexagonal structures.
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Large displacements of M atoms originate from partial occupation of multiple sites.
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Bond valence sum arguments give a simple explanation for site preference.
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XPS studies confirm presence of monovalent Ag in La3Ag0.6GaCh7.
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Substoichiometry in La3Ag0.6GaCh7 avoids occupation of Ag–Ch antibonding levels.