Crystal structure of R3Si1.75Se7 (R – 1.5 Y + 1.5 La)

The existence of the new quaternary compound R3Si1.75Se7 (R – 1.5 Y + 1.5 La) was established. Its crystal structure was studied by X-ray powder method (space group P63, Pearson symbol hР24–1.44, a = 1.05968(2) nm, c = 0.59995(2) nm, RI = 0.0414). Rare-earth atoms in the structure of this compound a...

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Bibliographic Details
Published in:Journal of alloys and compounds 2018-10, Vol.765, p.731-735
Main Authors: Smitiukh, O.V., Marchuk, O.V., Fedorchuk, A.O., Grebenyuk, A.G.
Format: Article
Language:English
Subjects:
Chalcogenides
Crystal structure
Quantum chemical simulation
Rare earth compounds
X-ray powder diffraction
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Summary:The existence of the new quaternary compound R3Si1.75Se7 (R – 1.5 Y + 1.5 La) was established. Its crystal structure was studied by X-ray powder method (space group P63, Pearson symbol hР24–1.44, a = 1.05968(2) nm, c = 0.59995(2) nm, RI = 0.0414). Rare-earth atoms in the structure of this compound are localized in trigonal prisms with two additional atoms, SiIV atoms center tetrahedra, and SiII atoms lie in octahedra. Quantum chemical simulation of separate fragments of the structure of this mixed selenosilicate (II, IV) was performed. •The crystal structure of the La1.5Y1.5Si1.75Se7 compound was determined.•Si atoms have two valence states: +2 (octahedral coordination) and +4 (tetrahedral).•Si atoms in oxidation state +2 exhibit substantially ionic chemical bonding.
ISSN:0925-8388
1873-4669
DOI:10.1016/j.jallcom.2018.05.025