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Title: Crystal structures of LaO{sub 1−x}F{sub x}BiS{sub 2} (x∼0.23, 0.46): Effect of F doping on distortion of Bi–S plane

The crystal structures of superconducting LaO{sub 1−x}F{sub x}BiS{sub 2} (x∼0.23, 0.46) were determined by single-crystal X-ray diffraction analysis. Their space group was P4/nmm. Distortion of the Bi–S plane changed when the F content was increased from 0.23 to 0.46, and a nearly flat Bi–S plane was formed at x∼0.46. Computational calculations supported this effect of F doping on distortion of Bi–S plane. LaO{sub 1−x}F{sub x}BiS{sub 2} with higher F contents were computationally predicted to be thermodynamically more unstable under ambient pressure. We discussed the bonding, conductivities, and synthetic routes of LaO{sub 1−x}F{sub x}BiS{sub 2}. - Graphical abstract: Distortion of the Bi–S plane in LaO{sub 1−x}F{sub x}BiS{sub 2} changed when the F content was increased from 0.23 to 0.46, and a nearly flat Bi–S plane was formed at x∼0.46 with the appearance of superconductivity. - Highlights: • Crystal structure of LaO{sub 1−x}F{sub x}BiS{sub 2} was determined by single-crystal XRD. • Doping amount of F changes the distortion of the Bi–S plane. • Nearly flat Bi–S planes were found in superconductive LaO{sub 1−x}F{sub x}BiS{sub 2} (x∼0.46). • LaO{sub 1−x}F{sub x}BiS{sub 2} with higher F contents was thermodynamically more unstable. • Bonding, superconductivities, and synthetic routes of LaO{sub 1−x}F{sub x}BiS{sub 2} were discussed.
Authors:
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Publication Date:
OSTI Identifier:
22334192
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 212; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANIONS; LANTHANUM OXIDES; MONOCRYSTALS; SPACE GROUPS; SUPERCONDUCTIVITY; TETRAGONAL LATTICES; X RADIATION; X-RAY DIFFRACTION