Materials Data on Li3AsO4 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1726927· OSTI ID:1726927

Li3AsO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one As5+ atom to form a mixture of edge and corner-sharing OLi3As trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+ and one As5+ atom to form a mixture of edge and corner-sharing OLi3As tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one As5+ atom to form corner-sharing OLi3As tetrahedra.

• 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: 1726927
• Report Number(s): mp-1222598
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Li-O
Li3AsO4
crystal structure