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Title: Materials Data on Co3OF5 by Materials Project

Abstract

Co3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. The Co–O bond length is 1.77 Å. There are four shorter (2.07 Å) and one longer (2.10 Å) Co–F bond lengths. In the second Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. The Co–O bond length is 2.01 Å. There are a spread of Co–F bond distances ranging from 2.06–2.15 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are two shorter (1.99 Å) and four longer (2.08 Å) Co–F bond lengths. In the fourth Co+2.33+ site, Co+2.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharingmore » octahedra tilt angles range from 49–51°. Both Co–O bond lengths are 2.04 Å. There are two shorter (2.05 Å) and two longer (2.11 Å) Co–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-763206
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Co3OF5; Co-F-O
OSTI Identifier:
1293301
DOI:
https://doi.org/10.17188/1293301

Citation Formats

The Materials Project. Materials Data on Co3OF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293301.
The Materials Project. Materials Data on Co3OF5 by Materials Project. United States. doi:https://doi.org/10.17188/1293301
The Materials Project. 2020. "Materials Data on Co3OF5 by Materials Project". United States. doi:https://doi.org/10.17188/1293301. https://www.osti.gov/servlets/purl/1293301. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1293301,
title = {Materials Data on Co3OF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Co3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. The Co–O bond length is 1.77 Å. There are four shorter (2.07 Å) and one longer (2.10 Å) Co–F bond lengths. In the second Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. The Co–O bond length is 2.01 Å. There are a spread of Co–F bond distances ranging from 2.06–2.15 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CoF6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are two shorter (1.99 Å) and four longer (2.08 Å) Co–F bond lengths. In the fourth Co+2.33+ site, Co+2.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. Both Co–O bond lengths are 2.04 Å. There are two shorter (2.05 Å) and two longer (2.11 Å) Co–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms.},
doi = {10.17188/1293301},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}