Materials Data on Sm2TlI5 by Materials Project
Sm2TlI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sm–I bond distances ranging from 3.20–3.42 Å. In the second Sm2+ site, Sm2+ is bonded to seven I1- atoms to form distorted edge-sharing SmI7 pentagonal bipyramids. There are a spread of Sm–I bond distances ranging from 3.18–3.35 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.48–3.96 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Sm2+ and two equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing ISm2Tl2 tetrahedra. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the fifth I1- site, I1- is bonded to four Sm2+ atoms to form distorted ISm4 tetrahedra that share corners with six ISm2Tl2 tetrahedra and an edgeedge with one ISm4 tetrahedra.