Materials Data on CsSm2Cl7 by Materials Project

Abstract

CsSm2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.64–3.89 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing SmCl7 pentagonal bipyramids. There are a spread of Sm–Cl bond distances ranging from 2.77–2.85 Å. In the second Sm3+ site, Sm3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing SmCl7 pentagonal bipyramids. There are two shorter (2.76 Å) and five longer (2.79 Å) Sm–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Sm3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two Sm3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two Sm3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Sm3+ atoms.