Materials Data on CsEr10(C2I9)2 by Materials Project

CsEr10(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 ErCI5 octahedra and faces with two equivalent ErCI5 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Cs–I bond distances ranging from 4.07–4.49 Å. There are five inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to one C+3.25- and five I1- atoms to form distorted ErCI5 octahedra that share a cornercorner with one CsI12 cuboctahedra, edges with two ErCI5 octahedra, and a faceface with one CsI12 cuboctahedra. The Er–C bond length is 2.18 Å. There are a spread of Er–I bond distances ranging from 3.03–3.41 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to two C+3.25- and five I1- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Er–C bond lengths. There are a spread of Er–I bond distances ranging from 2.92–3.65 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to four C+3.25- and four I1- atoms. There are a spread of Er–C bond distances ranging from 2.60–2.63 Å. There are a spread of Er–I bond distances ranging from 3.12–3.26 Å. In the fourth Er3+ site, Er3+ is bonded to one C+3.25- and five I1- atoms to form distorted ErCI5 octahedra that share corners with two equivalent CsI12 cuboctahedra and edges with two ErCI5 octahedra. The Er–C bond length is 2.19 Å. There are a spread of Er–I bond distances ranging from 3.00–3.40 Å. In the fifth Er3+ site, Er3+ is bonded in a 6-coordinate geometry to two C+3.25- and four I1- atoms. Both Er–C bond lengths are 2.44 Å. There are a spread of Er–I bond distances ranging from 2.91–3.20 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 Er3+ and one C+3.25- atom. The C–C bond length is 1.44 Å. In the second C+3.25- site, C+3.25- is bonded in a 6-coordinate geometry to five Er3+ and one C+3.25- atom. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Er3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Er3+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Er3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two Er3+ atoms. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Er3+ atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and two Er3+ atoms. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to one Cs1+ and two Er3+ atoms. In the ninth I1- site, I1- is bonded in a distorted T-shaped geometry to three Er3+ atoms.