Materials Data on K3SmGa3B12S12I by Materials Project

Abstract

K3SmGa3B12S12I crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to four S2- and two equivalent I1- atoms. There are two shorter (3.33 Å) and two longer (3.62 Å) K–S bond lengths. Both K–I bond lengths are 3.65 Å. Sm2+ is bonded to six equivalent S2- atoms to form SmS6 octahedra that share corners with six equivalent GaS4 tetrahedra. All Sm–S bond lengths are 2.85 Å. Ga+2.67+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two shorter (2.26 Å) and two longer (2.37 Å) Ga–S bond lengths. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a single-bond geometry to one S2- atom. The B–S bond length is 1.85 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one S2- atom. The B–S bond length is 1.88 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Ga+2.67+, and one B1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, one Sm2+, one Ga+2.67+, and one B1+ atom. I1- is bonded to six equivalent K1+ atoms to form face-sharing IK6 octahedra.