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Title: Materials Data on Co3B7O13F by Materials Project

Abstract

Co3B7O13F crystallizes in the trigonal R3c space group. The structure is three-dimensional. Co2+ is bonded to four O2- and one F1- atom to form CoO4F trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two equivalent CoO4F trigonal bipyramids. There are a spread of Co–O bond distances ranging from 2.07–2.11 Å. The Co–F bond length is 2.18 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent BO4 tetrahedra and corners with four equivalent CoO4F trigonal bipyramids. There is three shorter (1.47 Å) and one longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three equivalent CoO4F trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planarmore » geometry to one Co2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent B3+ atoms. F1- is bonded in a trigonal non-coplanar geometry to three equivalent Co2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1197938
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; Co3B7O13F; B-Co-F-O
OSTI Identifier:
1740224
DOI:
https://doi.org/10.17188/1740224

Citation Formats

The Materials Project. Materials Data on Co3B7O13F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740224.
The Materials Project. Materials Data on Co3B7O13F by Materials Project. United States. doi:https://doi.org/10.17188/1740224
The Materials Project. 2020. "Materials Data on Co3B7O13F by Materials Project". United States. doi:https://doi.org/10.17188/1740224. https://www.osti.gov/servlets/purl/1740224. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740224,
title = {Materials Data on Co3B7O13F by Materials Project},
author = {The Materials Project},
abstractNote = {Co3B7O13F crystallizes in the trigonal R3c space group. The structure is three-dimensional. Co2+ is bonded to four O2- and one F1- atom to form CoO4F trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two equivalent CoO4F trigonal bipyramids. There are a spread of Co–O bond distances ranging from 2.07–2.11 Å. The Co–F bond length is 2.18 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent BO4 tetrahedra and corners with four equivalent CoO4F trigonal bipyramids. There is three shorter (1.47 Å) and one longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three equivalent CoO4F trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent B3+ atoms. F1- is bonded in a trigonal non-coplanar geometry to three equivalent Co2+ atoms.},
doi = {10.17188/1740224},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}