Materials Data on Sm2F by Materials Project

Abstract

Sm2F crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of four Sm2F sheets oriented in the (1, 0, 0) direction. In two of the Sm2F sheets, there are six inequivalent Sm sites. In the first Sm site, Sm is bonded in a linear geometry to two F atoms. There are one shorter (2.35 Å) and one longer (2.39 Å) Sm–F bond lengths. In the second Sm site, Sm is bonded in a trigonal non-coplanar geometry to three F atoms. There are two shorter (2.36 Å) and one longer (2.40 Å) Sm–F bond lengths. In the third Sm site, Sm is bonded in a water-like geometry to two equivalent F atoms. Both Sm–F bond lengths are 2.41 Å. In the fourth Sm site, Sm is bonded in a water-like geometry to two equivalent F atoms. Both Sm–F bond lengths are 2.38 Å. In the fifth Sm site, Sm is bonded in a linear geometry to two F atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Sm–F bond lengths. In the sixth Sm site, Sm is bonded in a single-bond geometry to one F atom. The Sm–F bond length is 2.39 Å. There are three inequivalent F sites. In the first F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra. In the second F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra. In the third F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra. In two of the Sm2F sheets, there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a linear geometry to two F atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Sm–F bond lengths. In the second Sm site, Sm is bonded in a linear geometry to two F atoms. Both Sm–F bond lengths are 2.37 Å. In the third Sm site, Sm is bonded in a water-like geometry to two equivalent F atoms. Both Sm–F bond lengths are 2.39 Å. In the fourth Sm site, Sm is bonded in a water-like geometry to two equivalent F atoms. Both Sm–F bond lengths are 2.37 Å. There are two inequivalent F sites. In the first F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra. In the second F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra.