Materials Data on LiSn2(SO4)3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1298482· OSTI ID:1298482

LiSn2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SO4 tetrahedra and edges with two equivalent SnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. There are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.23–2.35 Å. In the second Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six SO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.34–2.65 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four SnO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–58°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.50+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn+2.50+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.50+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.50+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.50+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.50+, and one S6+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1298482
• Report Number(s): mp-768678
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-O-S-Sn
LiSn2(SO4)3
crystal structure