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Figure 1
Schematic representation of the BaVS3 crystal structure. The ab projection (top) and perspective view (bottom) are shown. Ba and S together form a hexagonal close packing (hcp). V-chains are located in the hexagonal channels formed by S atoms. Relationships between the unit-cell parameters are indicated for the hexagonal, orthorhombic and monoclinic settings: ahex = bhex ≃ 6.7 Å, chex ≃ corth ≃ cmono ≃ 5.6 Å; aorth = amono ≃ [\sqrt 3] × ahex ≃ 11.6 Å, borth ≃ ahex ≃ bmono ≃ 6.7Å. V-chains acquire a zigzag configuration (dashed green line) in the orthorhombic and monoclinic phases. The crosses on one of the c axes show the different origins for the BaS3-hcp (black) and V-chain (green), which are considered in the present study.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 77| Part 1| February 2021| Pages 115-122
https://doi.org/10.1107/S2052520620016108
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