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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsICl2 by Materials Project

CsICl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded to eight equivalent Cl atoms to form distorted edge-sharing CsCl8 hexagonal bipyramids. There are two shorter (3.66 Å) and six longer (3.83 Å) Cs–Cl bond lengths. I is bonded in a linear geometry to two equivalent Cl atoms. Both I–Cl bond lengths are 2.57 Å. Cl is bonded to four equivalent Cs and one I atom to form a mixture of distorted corner and edge-sharing ClCs4I trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Y2Cl9 by Materials Project

Cs3Y2Cl9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with four equivalent YCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with four equivalent YCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–30°. There are a spread of Cs–Cl bond distances ranging from 3.78–3.99 Å. Y3+ is bonded to six Cl1- atoms to form distorted YCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and a faceface with one YCl6 octahedra. There are three shorter (2.57 Å) and three longer (2.76 Å) Y–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsY2Cl7 by Materials Project

CsY2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.59–3.87 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.70–2.80 Å. In the second Y3+ site, Y3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.71–2.75 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two Y3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two Y3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2YCl5 by Materials Project

Cs2YCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.65–4.02 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.58–3.85 Å. Y3+ is bonded to six Cl1- atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–Cl bond distances ranging from 2.58–2.76 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗