Table 1 Resolved atomic positions for Sb2S3 at 1.7 and 11.1 GPa.

From: Phase transition mechanism and bandgap engineering of Sb2S3 at gigapascal pressures

Run

Sb2S3 (1.7 GPa)

Sb2S3 (11.1 GPa)

Temperature

297 K

297 K

Space group

Pnma (#62)

Pnma (#62)

a (Å)

11.276 (4)

10.531 (2)

b (Å)

11.002 (2)

10.501 (5)

c (Å)

3.744 (1)

3.7511 (3)

V (Å3)

464.48 (22)

414.79 (21)

Z

4

4

V/Z (Å3 / f. u.)

116.12 (4)

103.7 (4)

Atom position

x, y, z

x, y, z

Sb1

0.3258 (13), 0.4728 (5), 0.25

0.3135 (6), 0.5234 (12), 0.25

Sb2

0.0363 (2), 0.3491 (5), 0.75

0.0430 (7), 0.3268 (14), 0.75

S1

0.1928 (5), 0.2939 (14), 0.25

0.2279 (18), 0.2441 (29), 0.25

S2

0.1240 (7), 0.5556 (15), 0.75

0.1571 (20), 0.546 (4), 0.75

S3

0.4391 (5), 0.3718 (13), 0.75

0.4012 (22), 0.394 (4), 0.75

  1. At 1.7 GPa, Sb2S3 is the original layered structure. The sample undergoes an isostructure phase transition, and the group movement of S atoms mainly contribute to the build-up of the 3D structure at high pressure. Details of single-crystal refinement are in Supplementary Table 2.
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