Materials Data on Cs5Nb2S4Br9 by Materials Project
Cs5Nb2S4Br9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two equivalent S2- and eight Br+0.33- atoms. Both Cs–S bond lengths are 4.03 Å. There are a spread of Cs–Br bond distances ranging from 3.61–3.92 Å. In the second Cs1+ site, Cs1+ is bonded to six Br+0.33- atoms to form corner-sharing CsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.59 Å) and two longer (3.86 Å) Cs–Br bond lengths. Nb3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Br+0.33- atoms. All Nb–S bond lengths are 2.51 Å. There are two shorter (2.72 Å) and two longer (2.83 Å) Nb–Br bond lengths. S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Nb3+, and two equivalent Br+0.33- atoms. Both S–Br bond lengths are 3.29 Å. There are three inequivalent Br+0.33- sites. In the first Br+0.33- site, Br+0.33- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Nb3+ atom. In the second Br+0.33- site, Br+0.33- is bonded in a 7-coordinate geometry to four Cs1+, one Nb3+, and two equivalent S2- atoms. In the third Br+0.33- site, Br+0.33- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.