Materials Data on Li8VO5F by Materials Project

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

DOI:https://doi.org/10.17188/1296337· OSTI ID:1296337

Li8VO5F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent LiO5F octahedra, corners with two equivalent VO5F octahedra, corners with six LiO3F tetrahedra, an edgeedge with one LiO5F octahedra, an edgeedge with one VO5F octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–63°. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. The Li–F bond length is 1.96 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO5F octahedra, corners with two equivalent VO5F octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO5F octahedra, an edgeedge with one VO5F octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 17–53°. There are a spread of Li–O bond distances ranging from 1.90–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO5F octahedra, corners with two equivalent VO5F octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO5F octahedra, an edgeedge with one VO5F octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.07–2.57 Å. The Li–F bond length is 2.36 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share corners with twelve LiO3F tetrahedra, edges with three equivalent VO5F octahedra, and edges with six LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.42 Å. The Li–F bond length is 2.54 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two equivalent LiO5F octahedra, corners with two equivalent VO5F octahedra, corners with six LiO3F tetrahedra, an edgeedge with one LiO5F octahedra, an edgeedge with one VO5F octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–63°. There are a spread of Li–O bond distances ranging from 1.89–2.08 Å. The Li–F bond length is 1.99 Å. In the seventh Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent LiO5F octahedra, corners with two equivalent VO5F octahedra, corners with six LiO3F tetrahedra, an edgeedge with one LiO5F octahedra, an edgeedge with one VO5F octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–58°. There are a spread of Li–O bond distances ranging from 1.90–2.01 Å. The Li–F bond length is 1.95 Å. In the eighth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent LiO5F octahedra, corners with two equivalent VO5F octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO5F octahedra, an edgeedge with one VO5F octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Li–O bond distances ranging from 1.89–1.94 Å. The Li–F bond length is 2.00 Å. V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with twelve LiO3F tetrahedra, edges with three equivalent LiO5F octahedra, and edges with six LiO3F tetrahedra. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. The V–F bond length is 2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one V3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one V3+ atom. In the third O2- site, O2- is bonded in a distorted pentagonal bipyramidal geometry to six Li1+ and one V3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one V3+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one V3+ atom. F1- is bonded in a 7-coordinate geometry to six Li1+ and one V3+ 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: 1296337
• Report Number(s): mp-765837
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Li-O-V
Li8VO5F
crystal structure