Materials Data on Sr2TlCl5 by Materials Project
Sr2TlCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.99–3.14 Å. In the second Sr2+ site, Sr2+ is bonded to seven Cl1- atoms to form distorted edge-sharing SrCl7 pentagonal bipyramids. There are a spread of Sr–Cl bond distances ranging from 2.89–3.07 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.08–3.67 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Sr2+ and two equivalent Tl1+ atoms to form distorted ClSr2Tl2 tetrahedra that share corners with four equivalent ClSr3Tl2 square pyramids, corners with six ClSr2Tl2 tetrahedra, an edgeedge with one ClSr3Tl2 square pyramid, and an edgeedge with one ClSr2Tl2 tetrahedra. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded to three Sr2+ and two equivalent Tl1+ atoms to form distorted ClSr3Tl2 square pyramids that share corners with eight ClSr2Tl2 tetrahedra, edges with two equivalent ClSr3Tl2 square pyramids, and edges with two ClSr2Tl2 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form distorted ClSr4 tetrahedra that share corners with four equivalent ClSr3Tl2 square pyramids, corners with six ClSr2Tl2 tetrahedra, an edgeedge with one ClSr3Tl2 square pyramid, and an edgeedge with one ClSr4 tetrahedra.