Materials Data on CsY10(C2I9)2 by Materials Project

Abstract

CsY10(C2I9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with six YCI5 octahedra, corners with two equivalent YC2I5 pentagonal bipyramids, faces with two equivalent YCI5 octahedra, and faces with two equivalent YC2I5 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Cs–I bond distances ranging from 4.02–4.44 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two C+3.25- and five I1- atoms. Both Y–C bond lengths are 2.48 Å. There are a spread of Y–I bond distances ranging from 2.94–3.61 Å. In the second Y3+ site, Y3+ is bonded to one C+3.25- and five I1- atoms to form distorted YCI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, edges with two YCI5 octahedra, and an edgeedge with one YC2I5 pentagonal bipyramid. The Y–C bond length is 2.23 Å. There are a spread of Y–I bond distances ranging from 3.02–3.37 Å. In the third Y3+ site, Y3+ is bonded to two C+3.25- and five I1- atoms to form distorted YC2I5 pentagonal bipyramids that share a cornercorner with one CsI12 cuboctahedra, a cornercorner with one YCI5 octahedra, edges with two YCI5 octahedra, an edgeedge with one YC2I5 pentagonal bipyramid, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. Both Y–C bond lengths are 2.51 Å. There are a spread of Y–I bond distances ranging from 2.94–3.51 Å. In the fourth Y3+ site, Y3+ is bonded to one C+3.25- and five I1- atoms to form distorted YCI5 octahedra that share a cornercorner with one CsI12 cuboctahedra, a cornercorner with one YC2I5 pentagonal bipyramid, edges with two YCI5 octahedra, an edgeedge with one YC2I5 pentagonal bipyramid, and a faceface with one CsI12 cuboctahedra. The Y–C bond length is 2.22 Å. There are four shorter (3.07 Å) and one longer (3.39 Å) Y–I bond lengths. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four C+3.25- and four I1- atoms. There are a spread of Y–C bond distances ranging from 2.64–2.67 Å. There are a spread of Y–I bond distances ranging from 3.14–3.29 Å. There are two inequivalent C+3.25- sites. In the first C+3.25- site, C+3.25- is bonded in a 6-coordinate geometry to five Y3+ and one C+3.25- atom. The C–C bond length is 1.42 Å. In the second C+3.25- site, C+3.25- is bonded in a 6-coordinate geometry to five Y3+ and one C+3.25- atom. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Y3+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Y3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Y3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Y3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two Y3+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Y3+ atoms.