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Title: Materials Data on CoPO4F by Materials Project

Abstract

CoPO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.89 Å) and two longer (2.02 Å) Co–O bond length. Both Co–F bond lengths are 2.04 Å. In the second Co4+ site, Co4+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.98 Å) and two longer (2.00 Å) Co–O bond length. Both Co–F bond lengths are 1.88 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bentmore » 120 degrees geometry to one Co4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. F1- is bonded in a distorted bent 150 degrees geometry to two Co4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-25473
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; CoPO4F; Co-F-O-P
OSTI Identifier:
1200634
DOI:
https://doi.org/10.17188/1200634

Citation Formats

The Materials Project. Materials Data on CoPO4F by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1200634.
The Materials Project. Materials Data on CoPO4F by Materials Project. United States. doi:https://doi.org/10.17188/1200634
The Materials Project. 2017. "Materials Data on CoPO4F by Materials Project". United States. doi:https://doi.org/10.17188/1200634. https://www.osti.gov/servlets/purl/1200634. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1200634,
title = {Materials Data on CoPO4F by Materials Project},
author = {The Materials Project},
abstractNote = {CoPO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.89 Å) and two longer (2.02 Å) Co–O bond length. Both Co–F bond lengths are 2.04 Å. In the second Co4+ site, Co4+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.98 Å) and two longer (2.00 Å) Co–O bond length. Both Co–F bond lengths are 1.88 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. F1- is bonded in a distorted bent 150 degrees geometry to two Co4+ atoms.},
doi = {10.17188/1200634},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}