Structure and properties of a quasi-one-dimensional compound BaTiS₃ under pressure

Figures & data

Figure 1. (a) The X-ray diffraction patterns and Rietveld refinement of poly-crystalline ${\mathrm{BaTiS}}_3$. (b) The temperature dependence of resistivity of poly-crystalline ${\mathrm{BaTiS}}_3$. The inset shows the plot of ln(ρ) versus the reverse of temperature. (c,d) The sketch of the hexagonal crystal structure in a top and side views, respectively. (e) Energy-dispersive X-ray spectrum for a ${\mathrm{BaTiS}}_3$ single crystal.

Table 1. Crystallographic data for hexagonal and orthorhombic phase of ${\mathrm{BaTiS}}_3$.

${\mathrm{BaTiS}}_3$ (single-crystal, ambient pressure)						${\mathrm{BaTiS}}_3$ (poly-crystal, 29.9 GPa)
Space group: ${\mathrm{P}6}_3$/mmc						Space group: Cmc21
$a=b=6.7670(9)$ Å, $c=5.8117(8)$ Å, $\alpha =\beta ={90}^{\circ }$, $\gamma ={120}^{\circ }$						$a=6.254(8)$ Å, $b=10.565(9)$ Å, $c=5.349(5)$ Å, $\alpha =\beta =\gamma ={90}^{\circ }$
$R_1=2.6$% and $w{R}_2=6.3$%						$R_p=6.8$% and $R_{\mathrm{wp}}=9.7$%
Atom	fraction	x	y	z	U	Atom	fraction	x	y	z	U
S	1	0.66803	−0.16602	0.25000	0.0403	S2	1	0.27801	0.41995	0.02862	0.0135
Ba	1	0.66667	0.33333	0.25000	0.0295	Ti	1	0.00000	0.02598	0.25222	0.0228
Ti	1	1.00000	0.00000	0.50000	0.0731	S1	1	0.00000	0.16289	0.01313	0.0374
						Ba	1	0.00000	0.33529	0.50715	0.0260

Figure 2. (a) The XRD patterns measured under different pressures. (b) The pressure dependence of crystal lattice constants. (c) The α (the angle of Ti-Ti-Ti in a ${\mathrm{TiS}}_6$ chain) versus pressure plots. (d) The pressure versus cell volume plots and the fitting using Birch–Murnaghan equation. (e)(f) The refinement results of the XRD patterns measured under 29.9 GPa using the hexagonal and orthorhombic crystal structure, respectively.(g)(h) The sketch of the orthorhombic crystal structure of ${\mathrm{BaTiS}}_3$ in a top and side views, respectively.

Figure 3. (a–c) Temperature dependence of the resistance measured under different pressures.

Data availability statement

The data that support the findings of this study are available from the corresponding author upon reasonable request.