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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsLiCl2 by Materials Project

LiClCsCl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Cs1+ is bonded to nine Cl1- atoms to form distorted CsCl9 square pyramids that share corners with four equivalent CsCl9 square pyramids, corners with five equivalent LiCl5 trigonal bipyramids, edges with eight equivalent CsCl9 square pyramids, faces with four equivalent CsCl9 square pyramids, and faces with five equivalent LiCl5 trigonal bipyramids. There are a spread of Cs–Cl bond distances ranging from 3.51–3.84 Å. Li1+ is bonded to five Cl1- atoms to form distorted LiCl5 trigonal bipyramids that share corners with five equivalent CsCl9 square pyramids, corners with four equivalent LiCl5 trigonal bipyramids, edges with four equivalent LiCl5 trigonal bipyramids, and faces with five equivalent CsCl9 square pyramids. There are one shorter (2.37 Å) and four longer (2.60 Å) Li–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Li1+ atom to form a mixture of distorted edge and corner-sharing ClCs5Li octahedra. The corner-sharing octahedral tilt angles are 8°. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
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 Cs3Li2Cl5 by Materials Project

Cs3Li2Cl5 crystallizes in the monoclinic Cm 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 Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.54–3.73 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.58–3.71 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 2.36–2.44 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three equivalent Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom. In the third Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2LiCl3 by Materials Project

Cs2LiCl3 crystallizes in the orthorhombic Cmcm 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 equivalent Cl1- atoms. There are four shorter (3.52 Å) and four longer (3.62 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.53–3.98 Å. Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.49 Å) Li–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3LiCl4 by Materials Project

Cs3LiCl4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.50–3.73 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.45–3.79 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–3.73 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 2.38–2.62 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Cs1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Li1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLiCl2 by Materials Project

LiClCsCl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.54–3.86 Å. Li1+ is bonded to four Cl1- atoms to form a mixture of corner and edge-sharing LiCl4 tetrahedra. There are a spread of Li–Cl bond distances ranging from 2.33–2.40 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3LiCl4 by Materials Project

Cs3LiCl4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. All Cs–Cl bond lengths are 3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.51 Å) and four longer (3.52 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.67 Å) and four longer (3.69 Å) Cs–Cl bond lengths. Li1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.32 Å) and four longer (3.34 Å) Li–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to six Cs1+ and two 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↗