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Title: Materials Data on Co2OF3 by Materials Project

Abstract

Co2OF3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ 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 48–53°. The Co–O bond length is 1.78 Å. There are a spread of Co–F bond distances ranging from 2.03–2.08 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight equivalent CoO2F4 octahedra and edges with two equivalent CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. The Co–O bond length is 1.77 Å. There are one shorter (2.03 Å) and four longer (2.07 Å) Co–F bond lengths. In the third Co+2.50+ site, Co+2.50+ 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 46–53°. The Co–O bond length is 1.78 Å. There are a spread of Co–F bond distances rangingmore » from 2.02–2.08 Å. In the fourth Co+2.50+ site, Co+2.50+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoOF5 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. Both Co–O bond lengths are 1.99 Å. There are a spread of Co–F bond distances ranging from 2.10–2.13 Å. In the fifth Co+2.50+ site, Co+2.50+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoOF5 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.99 Å) and one longer (2.00 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.10–2.14 Å. In the sixth Co+2.50+ site, Co+2.50+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight equivalent CoOF5 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. Both Co–O bond lengths are 2.00 Å. There are two shorter (2.10 Å) and two longer (2.13 Å) Co–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms.« less

Publication Date:
Other Number(s):
mp-763145
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; Co2OF3; Co-F-O
OSTI Identifier:
1293242
DOI:
https://doi.org/10.17188/1293242

Citation Formats

The Materials Project. Materials Data on Co2OF3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1293242.
The Materials Project. Materials Data on Co2OF3 by Materials Project. United States. doi:https://doi.org/10.17188/1293242
The Materials Project. 2017. "Materials Data on Co2OF3 by Materials Project". United States. doi:https://doi.org/10.17188/1293242. https://www.osti.gov/servlets/purl/1293242. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1293242,
title = {Materials Data on Co2OF3 by Materials Project},
author = {The Materials Project},
abstractNote = {Co2OF3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ 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 48–53°. The Co–O bond length is 1.78 Å. There are a spread of Co–F bond distances ranging from 2.03–2.08 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight equivalent CoO2F4 octahedra and edges with two equivalent CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. The Co–O bond length is 1.77 Å. There are one shorter (2.03 Å) and four longer (2.07 Å) Co–F bond lengths. In the third Co+2.50+ site, Co+2.50+ 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 46–53°. The Co–O bond length is 1.78 Å. There are a spread of Co–F bond distances ranging from 2.02–2.08 Å. In the fourth Co+2.50+ site, Co+2.50+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoOF5 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. Both Co–O bond lengths are 1.99 Å. There are a spread of Co–F bond distances ranging from 2.10–2.13 Å. In the fifth Co+2.50+ site, Co+2.50+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoOF5 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.99 Å) and one longer (2.00 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.10–2.14 Å. In the sixth Co+2.50+ site, Co+2.50+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight equivalent CoOF5 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. Both Co–O bond lengths are 2.00 Å. There are two shorter (2.10 Å) and two longer (2.13 Å) Co–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.50+ atoms.},
doi = {10.17188/1293242},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}