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Title: Materials Data on Co3OF5 by Materials Project

Abstract

Co3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six 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 CoOF5 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. The Co–O bond length is 1.77 Å. There are one shorter (1.95 Å) and four longer (2.05 Å) Co–F bond lengths. In the second Co+2.33+ site, Co+2.33+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There is one shorter (1.80 Å) and one longer (1.97 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.07–2.25 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoOF5 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. The Co–O bond length is 2.02 Å. There are a spread of Co–F bond distances ranging from 2.04–2.10more » Å. In the fourth Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. The Co–O bond length is 1.92 Å. There are three shorter (2.06 Å) and two longer (2.08 Å) Co–F bond lengths. In the fifth Co+2.33+ site, Co+2.33+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Co–F bond distances ranging from 2.01–2.07 Å. In the sixth Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoOF5 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. The Co–O bond length is 1.99 Å. There are a spread of Co–F bond distances ranging from 2.04–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co+2.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. There are seven 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 3-coordinate 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. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Co+2.33+ atoms. In the seventh 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-763249
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:
1293343
DOI:
https://doi.org/10.17188/1293343

Citation Formats

The Materials Project. Materials Data on Co3OF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293343.
The Materials Project. Materials Data on Co3OF5 by Materials Project. United States. doi:https://doi.org/10.17188/1293343
The Materials Project. 2020. "Materials Data on Co3OF5 by Materials Project". United States. doi:https://doi.org/10.17188/1293343. https://www.osti.gov/servlets/purl/1293343. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1293343,
title = {Materials Data on Co3OF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Co3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six 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 CoOF5 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. The Co–O bond length is 1.77 Å. There are one shorter (1.95 Å) and four longer (2.05 Å) Co–F bond lengths. In the second Co+2.33+ site, Co+2.33+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There is one shorter (1.80 Å) and one longer (1.97 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.07–2.25 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoOF5 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. The Co–O bond length is 2.02 Å. There are a spread of Co–F bond distances ranging from 2.04–2.10 Å. In the fourth Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. The Co–O bond length is 1.92 Å. There are three shorter (2.06 Å) and two longer (2.08 Å) Co–F bond lengths. In the fifth Co+2.33+ site, Co+2.33+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Co–F bond distances ranging from 2.01–2.07 Å. In the sixth Co+2.33+ site, Co+2.33+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoOF5 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. The Co–O bond length is 1.99 Å. There are a spread of Co–F bond distances ranging from 2.04–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co+2.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. There are seven 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 3-coordinate 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. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Co+2.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.33+ atoms.},
doi = {10.17188/1293343},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}