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Title: Materials Data on Co6O5F7 by Materials Project

Abstract

Co6O5F7 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Co+2.83+ sites. In the first Co+2.83+ site, Co+2.83+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.88 Å) and two longer (1.90 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 1.97–2.11 Å. In the second Co+2.83+ site, Co+2.83+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. There are a spread of Co–F bond distances ranging from 1.98–2.13 Å. In the third Co+2.83+ site, Co+2.83+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Co–Omore » bond distances ranging from 1.96–1.99 Å. There are a spread of Co–F bond distances ranging from 2.15–2.28 Å. In the fourth Co+2.83+ site, Co+2.83+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO3F3 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There is one shorter (1.80 Å) and one longer (1.93 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.03–2.10 Å. In the fifth Co+2.83+ site, Co+2.83+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO3F3 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There is one shorter (1.86 Å) and one longer (1.93 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.03–2.06 Å. In the sixth Co+2.83+ site, Co+2.83+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO3F3 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.84 Å) and one longer (1.86 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.01–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.83+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.83+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.83+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1178435
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; Co6O5F7; Co-F-O
OSTI Identifier:
1710009
DOI:
https://doi.org/10.17188/1710009

Citation Formats

The Materials Project. Materials Data on Co6O5F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710009.
The Materials Project. Materials Data on Co6O5F7 by Materials Project. United States. doi:https://doi.org/10.17188/1710009
The Materials Project. 2020. "Materials Data on Co6O5F7 by Materials Project". United States. doi:https://doi.org/10.17188/1710009. https://www.osti.gov/servlets/purl/1710009. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1710009,
title = {Materials Data on Co6O5F7 by Materials Project},
author = {The Materials Project},
abstractNote = {Co6O5F7 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Co+2.83+ sites. In the first Co+2.83+ site, Co+2.83+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.88 Å) and two longer (1.90 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 1.97–2.11 Å. In the second Co+2.83+ site, Co+2.83+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. There are a spread of Co–F bond distances ranging from 1.98–2.13 Å. In the third Co+2.83+ site, Co+2.83+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Co–O bond distances ranging from 1.96–1.99 Å. There are a spread of Co–F bond distances ranging from 2.15–2.28 Å. In the fourth Co+2.83+ site, Co+2.83+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO3F3 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There is one shorter (1.80 Å) and one longer (1.93 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.03–2.10 Å. In the fifth Co+2.83+ site, Co+2.83+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO3F3 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There is one shorter (1.86 Å) and one longer (1.93 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.03–2.06 Å. In the sixth Co+2.83+ site, Co+2.83+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO3F3 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.84 Å) and one longer (1.86 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.01–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.83+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.83+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.83+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms.},
doi = {10.17188/1710009},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}