Materials Data on LiV6O7F5 by Materials Project

Dataset · Mon Aug 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1305658· OSTI ID:1305658

LiV6O7F5 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.87–1.91 Å. The Li–F bond length is 1.86 Å. There are eight 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 eight VO4F2 octahedra and edges with two equivalent VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is one shorter (1.93 Å) and two longer (2.03 Å) V–O bond length. There are one shorter (2.08 Å) and two longer (2.11 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are two shorter (2.01 Å) and two longer (2.02 Å) V–O bond lengths. Both V–F bond lengths are 2.12 Å. In the third V3+ site, V3+ is bonded to four O2- and two F1- atoms to form distorted VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of V–O bond distances ranging from 1.90–2.08 Å. There are one shorter (2.15 Å) and one longer (2.42 Å) V–F bond lengths. In the fourth V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO4F2 octahedra and edges with two VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of V–O bond distances ranging from 1.95–2.02 Å. There are a spread of V–F bond distances ranging from 2.08–2.10 Å. In the fifth V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO4F2 octahedra and edges with two VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of V–O bond distances ranging from 1.92–2.05 Å. There are a spread of V–F bond distances ranging from 2.06–2.15 Å. In the sixth V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO4F2 octahedra and edges with two equivalent VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There is one shorter (1.92 Å) and two longer (1.98 Å) V–O bond length. There are one shorter (2.10 Å) and two longer (2.12 Å) V–F bond lengths. In the seventh V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–O bond distances ranging from 1.98–2.04 Å. There are one shorter (2.16 Å) and one longer (2.24 Å) V–F bond lengths. In the eighth V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are two shorter (1.99 Å) and two longer (2.03 Å) V–O bond lengths. Both V–F bond lengths are 2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three V3+ atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three V3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three V3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three V3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three 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: 1305658
• Report Number(s): mp-778623
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Li-O-V
LiV6O7F5
crystal structure