Materials Data on LiMnSiO4 by Materials Project

Dataset · Fri Jul 21 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1306807· OSTI ID:1306807

Li1MnSiO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.35 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.29 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is two shorter (1.66 Å) and two longer (1.68 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Mn3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn3+, 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: 1306807
• Report Number(s): mp-780087
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Mn-O-Si
LiMnSiO4
crystal structure