Materials Data on Sm11(In3Ge2)2 by Materials Project

Abstract

Sm11Ge4In6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to eight In and one Ge atom. All Sm–In bond lengths are 3.46 Å. The Sm–Ge bond length is 3.55 Å. In the second Sm site, Sm is bonded to four equivalent In and three Ge atoms to form a mixture of distorted edge, face, and corner-sharing SmIn4Ge3 pentagonal bipyramids. There are two shorter (3.43 Å) and two longer (3.51 Å) Sm–In bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.12–3.29 Å. In the third Sm site, Sm is bonded in a 5-coordinate geometry to four In and three Ge atoms. There are two shorter (3.17 Å) and two longer (3.40 Å) Sm–In bond lengths. There are two shorter (3.06 Å) and one longer (3.09 Å) Sm–Ge bond lengths. In the fourth Sm site, Sm is bonded in a 7-coordinate geometry to three In and four Ge atoms. There are one shorter (3.39 Å) and two longer (3.51 Å) Sm–In bond lengths. There are two shorter (2.89 Å) and two longer (3.45 Å) Sm–Ge bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Sm and two In atoms. There are one shorter (2.98 Å) and one longer (3.11 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Sm and four In atoms. Both In–In bond lengths are 3.04 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Sm atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Sm atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight Sm atoms.