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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2SnO3 by Materials Project

Li2SnO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four SnO6 octahedra, edges with four SnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.18–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four SnO6 octahedra, edges with four SnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 2.14–2.27 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six SnO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 2.21–2.25 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are four shorter (2.10 Å) and two longer (2.11 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Sn–O bond distances ranging from 2.09–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Sn4+ atoms to form a mixture of corner and edge-sharing OLi4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to four Li1+ and two Sn4+ atoms to form a mixture of corner and edge-sharing OLi4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to four Li1+ and two Sn4+ atoms to form a mixture of corner and edge-sharing OLi4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8SnO6 by Materials Project

Li8SnO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.43 Å) Li–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Sn–O bond lengths are 2.13 Å. O2- is bonded in a 7-coordinate geometry to six Li1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗