Materials Data on Li2V3O3F5 by Materials Project

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

DOI:https://doi.org/10.17188/1294597· OSTI ID:1294597

Li2V3O3F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with nine VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. The Li–O bond length is 1.97 Å. There are a spread of Li–F bond distances ranging from 1.96–1.99 Å. In the second Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with nine VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There is one shorter (1.94 Å) and one longer (1.99 Å) Li–O bond length. There is one shorter (1.96 Å) and one longer (2.00 Å) Li–F bond length. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with six LiOF3 tetrahedra and edges with four VO3F3 octahedra. There is one shorter (1.89 Å) and two longer (2.03 Å) V–O bond length. There are one shorter (2.09 Å) and two longer (2.12 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with six LiOF3 tetrahedra and edges with four VO3F3 octahedra. There is one shorter (1.89 Å) and two longer (2.05 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.07–2.11 Å. In the third V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with six LiOF3 tetrahedra and edges with four VO3F3 octahedra. There is one shorter (1.98 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.01–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three V3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms.

• 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: 1294597
• Report Number(s): mp-764201
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Li-O-V
Li2V3O3F5
crystal structure