Materials Data on Li8B2O7 by Materials Project

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

DOI:https://doi.org/10.17188/1298555· OSTI ID:1298555

Li8B2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two LiO4 tetrahedra, corners with four BO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 95°. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.33 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with eight LiO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with four BO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three BO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–58°. There are a spread of Li–O bond distances ranging from 1.91–2.13 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.27 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with two BO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of Li–O bond distances ranging from 1.88–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, corners with four BO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–93°. There are a spread of Li–O bond distances ranging from 1.91–2.10 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.99 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, corners with seven LiO4 tetrahedra, and edges with two equivalent LiO6 octahedra. There are a spread of B–O bond distances ranging from 1.48–1.59 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra, corners with six LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with two LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.55 Å. There are seven 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 2-coordinate geometry to four Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to six 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: 1298555
• Report Number(s): mp-768921
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Li-O
Li8B2O7
crystal structure