Materials Data on Cs5U2S4ICl8 by Materials Project

Cs5U2S4ICl8 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-, one I1-, and seven Cl1- atoms. Both Cs–S bond lengths are 3.97 Å. The Cs–I bond length is 3.87 Å. There are a spread of Cs–Cl bond distances ranging from 3.51–3.90 Å. In the second Cs1+ site, Cs1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form corner-sharing CsI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cs–I bond lengths are 3.87 Å. All Cs–Cl bond lengths are 3.61 Å. U6+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Cl1- atoms. All U–S bond lengths are 2.80 Å. There are two shorter (2.68 Å) and two longer (2.78 Å) U–Cl bond lengths. S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent U6+, one S2-, and two equivalent Cl1- atoms. The S–S bond length is 2.07 Å. Both S–Cl bond lengths are 3.45 Å. I1- is bonded to six Cs1+ atoms to form corner-sharing ICs6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one U6+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+, one U6+, and two equivalent S2- atoms.