Materials Data on Sm4Cl6O by Materials Project

Abstract

Sm4OCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Sm–O bond length is 2.25 Å. There are a spread of Sm–Cl bond distances ranging from 2.82–2.93 Å. In the second Sm2+ site, Sm2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Sm–O bond length is 2.34 Å. There are three shorter (2.98 Å) and three longer (2.99 Å) Sm–Cl bond lengths. O2- is bonded to four Sm2+ atoms to form OSm4 trigonal pyramids that share corners with six equivalent ClSm4 tetrahedra and edges with three equivalent ClSm4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sm2+ atoms. In the second Cl1- site, Cl1- is bonded to four Sm2+ atoms to form distorted ClSm4 tetrahedra that share corners with eight equivalent ClSm4 tetrahedra, corners with two equivalent OSm4 trigonal pyramids, and an edgeedge with one OSm4 trigonal pyramid.