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One‐dimensional composite host–guest structure in BaVS 3
Author(s) -
Arakcheeva Alla,
Pattison Phil,
Chapuis Gervais,
Berger Helmuth,
Barisic Neven,
Forro Laszlo
Publication year - 2021
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520620016108
Subject(s) - orthorhombic crystal system , crystallography , monoclinic crystal system , tetragonal crystal system , materials science , octahedron , crystal structure , phase (matter) , chemistry , organic chemistry
A detailed synchrotron X‐ray diffraction (XRD) study performed with a single crystal of BaVS 3 (barium vanadium trisulfide) in the temperature range between 10 and 295 K is reported. Aside from the known tetragonal–orthorhombic (240 K) and orthorhombic–monoclinic (69 K) phase transitions, in the 130 < T ≤ 295 K range the overall structure can be viewed as a host–guest (H–G) composite. The BaS 3 matrix is the host, while the V‐chains form the guest. The two subsystems lock in at T LOCK = 130 ± 20 K. This temperature is marked by a symmetry change from orthorhombic to monoclinic. This results in the formation of twins, implying a structural phase transition identified here for the first time. From the refined structural data, it is possible to follow, starting already at 295 K downwards, the stepwise transformation of VS 6 octahedra into VS 5 tetragonal pyramids as the origin of the structure evolution. The new findings will yield a better understanding of the complex electronic phase diagram of BaVS 3 .