Materials Data on Sm2TlBr5 by Materials Project
Sm2TlBr5 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 Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.97–3.18 Å. In the second Sm2+ site, Sm2+ is bonded to seven Br1- atoms to form distorted edge-sharing SmBr7 pentagonal bipyramids. There are a spread of Sm–Br bond distances ranging from 2.98–3.11 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.31–3.93 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Sm2+ and three equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Sm2+ and two equivalent Tl1+ atoms. In the fifth Br1- site, Br1- is bonded to four Sm2+ atoms to form a mixture of distorted edge and corner-sharing BrSm4 tetrahedra.