Materials Data on LiIn(SiO3)2 by Materials Project

Dataset · Fri Jul 17 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1278230· OSTI ID:1278230

LiInSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.07 Å) Li–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.30 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent In3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one Si4+ 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: 1278230
• Report Number(s): mp-6240
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Li-O-Si
LiIn(SiO3)2
crystal structure