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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs(Zr3I7)2 by Materials Project

Cs(Zr3I7)2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Cs(Zr3I7)2 sheets oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 12-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.96–4.21 Å. There are two inequivalent Zr+2.17+ sites. In the first Zr+2.17+ site, Zr+2.17+ is bonded to five I1- atoms to form corner-sharing ZrI5 square pyramids. There are a spread of Zr–I bond distances ranging from 2.88–3.10 Å. In the second Zr+2.17+ site, Zr+2.17+ is bonded in a distorted see-saw-like geometry to four I1- atoms. All Zr–I bond lengths are 2.93 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.17+ atoms. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.17+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.17+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.17+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two Zr+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Zr2I9 by Materials Project

Cs3Zr2I9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form distorted CsI12 cuboctahedra that share corners with nine CsI12 cuboctahedra, corners with three equivalent ZrI6 octahedra, faces with seven CsI12 cuboctahedra, and faces with four equivalent ZrI6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Cs–I bond distances ranging from 4.05–4.50 Å. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with six equivalent ZrI6 octahedra. There are six shorter (4.15 Å) and six longer (4.30 Å) Cs–I bond lengths. Zr3+ is bonded to six I1- atoms to form ZrI6 octahedra that share corners with three equivalent CsI12 cuboctahedra, faces with seven CsI12 cuboctahedra, and a faceface with one ZrI6 octahedra. There are three shorter (2.91 Å) and three longer (2.96 Å) Zr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zr3+ atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Zr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2ZrI6 by Materials Project

Cs2ZrI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with four equivalent ZrI6 octahedra. All Cs–I bond lengths are 4.28 Å. Zr4+ is bonded to six equivalent I1- atoms to form ZrI6 octahedra that share faces with eight equivalent CsI12 cuboctahedra. All Zr–I bond lengths are 2.88 Å. I1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗