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DOE OSTI2020

Materials Data on CsLi2Cl3 by Materials Project

CsLi2Cl3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.50 Å) and four longer (3.70 Å) Cs–Cl bond lengths. Li1+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing LiCl5 trigonal bipyramids. There are a spread of Li–Cl bond distances ranging from 2.40–2.70 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsLi2Cl3 by Materials Project

CsLi2Cl3 crystallizes in the orthorhombic Pbcn 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 3.56–4.03 Å. Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.36–2.40 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Cs1+ and three equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗