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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsLi2I3 by Materials Project

CsLi2I3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Cs–I bond lengths are 4.01 Å. Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are two shorter (2.78 Å) and two longer (2.84 Å) Li–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the second I1- site, I1- is bonded to four equivalent Li1+ atoms to form corner-sharing ILi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLi3I4 by Materials Project

CsLi3I4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Cs–I bond distances ranging from 3.94–3.97 Å. There are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.76–2.87 Å. In the second Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.75–2.80 Å. In the third Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.82 Å) Li–I bond lengths. In the fourth Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.77–2.81 Å. In the fifth Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.76–2.84 Å. In the sixth Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.77–2.82 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to four Cs1+ and two equivalent Li1+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to four Cs1+ and two Li1+ atoms. In the third I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Li1+ atoms. In the fourth I1- site, I1- is bonded to four Li1+ atoms to form corner-sharing ILi4 tetrahedra. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three Li1+ atoms. In the sixth I1- site, I1- is bonded to four Li1+ atoms to form corner-sharing ILi4 tetrahedra. In the seventh I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three Li1+ atoms. In the eighth I1- site, I1- is bonded to four Li1+ atoms to form corner-sharing ILi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLiI2 by Materials Project

CsLiI2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.96–4.06 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 4.01–4.27 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.84 Å) Li–I bond lengths. In the second Li1+ site, Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.77–2.84 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three Li1+ atoms. In the second I1- site, I1- is bonded in a distorted water-like geometry to four Cs1+ and two Li1+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to four Cs1+ and two equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Li3I5 by Materials Project

Cs2Li3I5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Cs–I bond distances ranging from 3.92–3.99 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six I1- atoms to form LiI6 octahedra that share edges with two equivalent LiI6 octahedra and edges with four equivalent LiI4 tetrahedra. There are two shorter (3.11 Å) and four longer (3.17 Å) Li–I bond lengths. In the second Li1+ site, Li1+ is bonded to four I1- atoms to form LiI4 tetrahedra that share corners with three equivalent LiI4 tetrahedra and edges with two equivalent LiI6 octahedra. There are a spread of Li–I bond distances ranging from 2.74–2.79 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three Li1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Li1+ atoms.

36 MATERIALS SCIENCE↗