Materials Data on Li5BO4 by Materials Project

Dataset · Thu May 28 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1298575· OSTI ID:1298575

Li5BO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.10 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent BO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.07 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with ten LiO4 tetrahedra and edges with three LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to four Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ 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: 1298575
• Report Number(s): mp-768966
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Li-O
Li5BO4
crystal structure