Materials Data on V3O5F by Materials Project

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

DOI:https://doi.org/10.17188/1293433· OSTI ID:1293433

V3O5F is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of V–O bond distances ranging from 1.98–2.04 Å. The V–F bond length is 2.10 Å. In the second V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of V–O bond distances ranging from 1.77–1.99 Å. The V–F bond length is 2.12 Å. In the third V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. The V–F bond length is 2.14 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of V–O bond distances ranging from 1.89–2.06 Å. The V–F bond length is 2.14 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of V–O bond distances ranging from 1.77–1.99 Å. The V–F bond length is 2.12 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing VO5F octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of V–O bond distances ranging from 1.98–2.05 Å. The V–F bond length is 2.10 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.67+ 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: 1293433
• Report Number(s): mp-763350
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-O-V
V3O5F
crystal structure