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Figure 5
Structural characteristics of BaVS3 between 10 and 295 K. (a) The VS6 chain represents ranges separated by the transformation temperatures. VS5 tetragonal pyramids (green) and VS6 octahedra (blue), highlighted according to (b) V–S distances and (c) the bond valence sum of V. For each V polyhedron, the equatorial (orange) and apical (brown) V–S contacts are shown; dashed brown lines specify the longest apical contacts. (b) Geometry characteristics: V–V–V angles and V–V and V–S distances. The markers indicate experimental values; the lines are guides for the eyes. (c) Bond valence sums (BVSs) calculated for each V atom in its octahedral (V4+S6, blue rhombuses) and pyramidal (V4+S5, green triangles) environment. The choice of polyhedron (dashed blue and green lines) is confirmed by the calculations, which are very close to the nominal BVS = 4. The colour coding is identical in all panels.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
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