Materials Data on Cs5Nb2S4Cl9 by Materials Project
Cs5Nb2S4Cl9 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 S1- and eight Cl1- atoms. Both Cs–S bond lengths are 3.86 Å. There are a spread of Cs–Cl bond distances ranging from 3.46–3.76 Å. In the second Cs1+ site, Cs1+ is bonded to six Cl1- atoms to form corner-sharing CsCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.43 Å) and two longer (3.70 Å) Cs–Cl bond lengths. Nb4+ is bonded in a 8-coordinate geometry to four equivalent S1- and four Cl1- atoms. All Nb–S bond lengths are 2.52 Å. There are two shorter (2.56 Å) and two longer (2.65 Å) Nb–Cl bond lengths. S1- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Nb4+, one S1-, and two equivalent Cl1- atoms. The S–S bond length is 1.99 Å. Both S–Cl bond lengths are 3.20 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Nb4+ atom. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to four Cs1+, one Nb4+, and two equivalent S1- atoms. In the third Cl1- site, Cl1- is bonded to six Cs1+ atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.