DOI: 10.17188/1677321
title: Materials Data on CsSmI3 by Materials Project

description: CsSmI3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form distorted CsI12 cuboctahedra that share corners with four CsI12 cuboctahedra, faces with two equivalent CsI12 cuboctahedra, and faces with eight SmI6 octahedra. There are a spread of Cs–I bond distances ranging from 4.22–4.60 Å. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with four CsI12 cuboctahedra, faces with two equivalent CsI12 cuboctahedra, and faces with eight SmI6 octahedra. There are a spread of Cs–I bond distances ranging from 4.27–4.48 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven I1- atoms. There are a spread of Cs–I bond distances ranging from 4.15–4.54 Å. There are six inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six I1- atoms to form SmI6 octahedra that share corners with six SmI6 octahedra and faces with four equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (3.10 Å) and two longer (3.11 Å) Sm–I bond lengths. In the second Sm2+ site, Sm2+ is bonded to six I1- atoms to form SmI6 octahedra that share corners with six SmI6 octahedra and faces with four CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (3.09 Å) and four longer (3.10 Å) Sm–I bond lengths. In the third Sm2+ site, Sm2+ is bonded to six I1- atoms to form SmI6 octahedra that share corners with six SmI6 octahedra and faces with four equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Sm–I bond lengths are 3.11 Å. In the fourth Sm2+ site, Sm2+ is bonded to six I1- atoms to form SmI6 octahedra that share corners with six SmI6 octahedra and faces with four CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sm–I bond distances ranging from 3.09–3.11 Å. In the fifth Sm2+ site, Sm2+ is bonded to six I1- atoms to form SmI6 octahedra that share corners with six SmI6 octahedra and faces with four equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.09 Å) and two longer (3.11 Å) Sm–I bond lengths. In the sixth Sm2+ site, Sm2+ is bonded to six I1- atoms to form SmI6 octahedra that share corners with six SmI6 octahedra and faces with four equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (3.10 Å) and two longer (3.11 Å) Sm–I bond lengths. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to four Cs1+ and two Sm2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to four Cs1+ and two Sm2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to four Cs1+ and two Sm2+ atoms. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two equivalent Cs1+ and two Sm2+ atoms. In the fifth I1- site, I1- is bonded in a linear geometry to four Cs1+ and two Sm2+ atoms. In the sixth I1- site, I1- is bonded in a distorted linear geometry to four Cs1+ and two Sm2+ atoms. In the seventh I1- site, I1- is bonded in a distorted linear geometry to four Cs1+ and two Sm2+ atoms.