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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2LiF3 by Materials Project

Cs2LiF3 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 to six F1- atoms to form CsF6 octahedra that share corners with two equivalent CsF8 hexagonal bipyramids, corners with two equivalent CsF6 octahedra, corners with two equivalent LiF4 tetrahedra, edges with five equivalent CsF8 hexagonal bipyramids, edges with six equivalent CsF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cs–F bond distances ranging from 2.92–3.10 Å. In the second Cs1+ site, Cs1+ is bonded to eight F1- atoms to form distorted CsF8 hexagonal bipyramids that share corners with six equivalent CsF8 hexagonal bipyramids, corners with two equivalent CsF6 octahedra, edges with two equivalent CsF8 hexagonal bipyramids, edges with five equivalent CsF6 octahedra, edges with six equivalent LiF4 tetrahedra, and faces with two equivalent CsF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cs–F bond distances ranging from 3.08–3.14 Å. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent CsF6 octahedra, corners with four equivalent LiF4 tetrahedra, edges with six equivalent CsF8 hexagonal bipyramids, and an edgeedge with one CsF6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two shorter (1.86 Å) and two longer (2.16 Å) Li–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to four Cs1+ and two equivalent Li1+ atoms. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the third F1- site, F1- is bonded to six Cs1+ atoms to form a mixture of edge and corner-sharing FCs6 octahedra. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Li2F5 by Materials Project

Cs3Li2F5 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CsF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cs–F bond distances ranging from 2.99–3.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.99–3.17 Å. Li1+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.58 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to six Cs1+ atoms to form a mixture of edge and corner-sharing FCs6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and four equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3LiF4 by Materials Project

Cs3LiF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven F1- atoms to form distorted CsF7 pentagonal bipyramids that share a cornercorner with one CsF6 octahedra, corners with three CsF7 pentagonal bipyramids, corners with three equivalent LiF4 tetrahedra, edges with five equivalent CsF6 octahedra, edges with four CsF7 pentagonal bipyramids, edges with two equivalent LiF4 tetrahedra, and faces with two equivalent CsF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cs–F bond distances ranging from 2.95–3.27 Å. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with two equivalent CsF6 octahedra, corners with three CsF7 pentagonal bipyramids, corners with three equivalent LiF4 tetrahedra, edges with three equivalent CsF6 octahedra, and edges with eight CsF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cs–F bond distances ranging from 3.05–3.32 Å. In the third Cs1+ site, Cs1+ is bonded to seven F1- atoms to form distorted CsF7 pentagonal bipyramids that share corners with two equivalent CsF6 octahedra, corners with three CsF7 pentagonal bipyramids, corners with two equivalent LiF4 tetrahedra, edges with three equivalent CsF6 octahedra, edges with five CsF7 pentagonal bipyramids, edges with three equivalent LiF4 tetrahedra, and faces with two equivalent CsF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Cs–F bond distances ranging from 2.97–3.13 Å. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent CsF6 octahedra, corners with five CsF7 pentagonal bipyramids, edges with five CsF7 pentagonal bipyramids, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–82°. There are a spread of Li–F bond distances ranging from 1.91–1.95 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Cs1+ atoms to form a mixture of edge and corner-sharing FCs6 octahedra. The corner-sharing octahedral tilt angles are 16°. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Li1+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Li3F5 by Materials Project

Cs2Li3F5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are four shorter (2.90 Å) and one longer (3.23 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.90–3.30 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of edge and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.83–2.13 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.07 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of edge and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.99–2.17 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ atoms to form corner-sharing FLi5 trigonal bipyramids. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ atoms. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Cs1+ and three Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLi2F3 by Materials Project

CsLi2F3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted square co-planar geometry to four equivalent F1- atoms. All Cs–F bond lengths are 2.87 Å. Li1+ is bonded to five F1- atoms to form a mixture of distorted corner and edge-sharing LiF5 trigonal bipyramids. There are one shorter (1.96 Å) and four longer (2.12 Å) Li–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Li1+ atoms to form distorted FLi4 trigonal pyramids that share corners with four equivalent FCs4Li2 octahedra, corners with four equivalent FLi4 trigonal pyramids, and edges with four equivalent FLi4 trigonal pyramids. The corner-sharing octahedral tilt angles are 73°. In the second F1- site, F1- is bonded to four equivalent Cs1+ and two equivalent Li1+ atoms to form distorted FCs4Li2 octahedra that share corners with four equivalent FCs4Li2 octahedra, corners with eight equivalent FLi4 trigonal pyramids, and edges with four equivalent FCs4Li2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLiF2 by Materials Project

CsLiF2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 3.01–3.41 Å. Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.94 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the third F1- site, F1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗