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Title: Materials Data on Co2O3F by Materials Project

Abstract

Co2O3F is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO5F octahedra and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Co–O bond distances ranging from 1.84–1.90 Å. There are one shorter (2.00 Å) and one longer (2.05 Å) Co–F bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO5F octahedra and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Co–O bond distances ranging from 1.85–1.93 Å. Both Co–F bond lengths are 2.05 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is one shorter (1.77 Å) and four longer (1.89more » Å) Co–O bond length. The Co–F bond length is 2.05 Å. In the fourth Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight CoO4F2 octahedra and edges with two CoO5F octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Co–O bond distances ranging from 1.79–1.91 Å. The Co–F bond length is 1.96 Å. In the fifth Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. The Co–F bond length is 1.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-778816
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Co2O3F; Co-F-O
OSTI Identifier:
1305802
DOI:
10.17188/1305802

Citation Formats

The Materials Project. Materials Data on Co2O3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305802.
The Materials Project. Materials Data on Co2O3F by Materials Project. United States. doi:10.17188/1305802.
The Materials Project. 2020. "Materials Data on Co2O3F by Materials Project". United States. doi:10.17188/1305802. https://www.osti.gov/servlets/purl/1305802. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1305802,
title = {Materials Data on Co2O3F by Materials Project},
author = {The Materials Project},
abstractNote = {Co2O3F is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO5F octahedra and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Co–O bond distances ranging from 1.84–1.90 Å. There are one shorter (2.00 Å) and one longer (2.05 Å) Co–F bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO5F octahedra and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Co–O bond distances ranging from 1.85–1.93 Å. Both Co–F bond lengths are 2.05 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is one shorter (1.77 Å) and four longer (1.89 Å) Co–O bond length. The Co–F bond length is 2.05 Å. In the fourth Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight CoO4F2 octahedra and edges with two CoO5F octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Co–O bond distances ranging from 1.79–1.91 Å. The Co–F bond length is 1.96 Å. In the fifth Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight CoO4F2 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. The Co–F bond length is 1.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms.},
doi = {10.17188/1305802},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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