Materials Data on Eu2TlCl5 by Materials Project

Abstract

Eu2TlCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.95–3.14 Å. In the second Eu2+ site, Eu2+ is bonded to seven Cl1- atoms to form distorted edge-sharing EuCl7 pentagonal bipyramids. There are a spread of Eu–Cl bond distances ranging from 2.88–3.01 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.08–3.65 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Eu2+ and two equivalent Tl1+ atoms to form distorted ClEu2Tl2 trigonal pyramids that share corners with six ClEu3Tl2 square pyramids, corners with four equivalent ClEu4 tetrahedra, corners with two equivalent ClEu2Tl2 trigonal pyramids, edges with three ClEu3Tl2 square pyramids, and an edgeedge with one ClEu2Tl2 trigonal pyramid. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Eu2+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded to three Eu2+ and two equivalent Tl1+ atoms to form distorted ClEu3Tl2 square pyramids that share corners with eight ClEu3Tl2 square pyramids, corners with two equivalent ClEu4 tetrahedra, corners with two equivalent ClEu2Tl2 trigonal pyramids, an edgeedge with one ClEu3Tl2 square pyramid, edges with two equivalent ClEu4 tetrahedra, edges with two equivalent ClEu2Tl2 trigonal pyramids, and a faceface with one ClEu3Tl2 square pyramid. In the fourth Cl1- site, Cl1- is bonded to three Eu2+ and two equivalent Tl1+ atoms to form distorted ClEu3Tl2 square pyramids that share corners with four equivalent ClEu3Tl2 square pyramids, corners with four equivalent ClEu4 tetrahedra, corners with four equivalent ClEu2Tl2 trigonal pyramids, edges with three ClEu3Tl2 square pyramids, an edgeedge with one ClEu4 tetrahedra, an edgeedge with one ClEu2Tl2 trigonal pyramid, and a faceface with one ClEu3Tl2 square pyramid. In the fifth Cl1- site, Cl1- is bonded to four Eu2+ atoms to form distorted ClEu4 tetrahedra that share corners with six ClEu3Tl2 square pyramids, corners with two equivalent ClEu4 tetrahedra, corners with four equivalent ClEu2Tl2 trigonal pyramids, edges with three ClEu3Tl2 square pyramids, and an edgeedge with one ClEu4 tetrahedra.