Materials Data on V6O7F5 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1730062· OSTI ID:1730062

V6O7F5 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent V+3.17+ sites. In the first V+3.17+ site, V+3.17+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two VO5F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are two shorter (1.99 Å) and two longer (2.01 Å) V–O bond lengths. There are one shorter (2.11 Å) and one longer (2.12 Å) V–F bond lengths. In the second V+3.17+ site, V+3.17+ 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 48–51°. There is two shorter (1.93 Å) and one longer (2.05 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.05–2.10 Å. In the third V+3.17+ site, V+3.17+ 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 46–53°. There is two shorter (1.96 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.04–2.09 Å. In the fourth V+3.17+ site, V+3.17+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share corners with eight VO3F3 octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.82–1.99 Å. The V–F bond length is 2.39 Å. In the fifth V+3.17+ site, V+3.17+ 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 47–53°. There are two shorter (1.99 Å) and two longer (2.02 Å) V–O bond lengths. There are one shorter (2.12 Å) and one longer (2.13 Å) V–F bond lengths. In the sixth V+3.17+ site, V+3.17+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share corners with eight VO4F2 octahedra and edges with two VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. Both V–O bond lengths are 1.95 Å. There are a spread of V–F bond distances ranging from 2.03–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ 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: 1730062
• Report Number(s): mp-1101237
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-O-V
V6O7F5
crystal structure