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Title: Materials Data on Li2CoPO4F by Materials Project

Abstract

Li2CoPO4F is Ilmenite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. There are one shorter (2.11 Å) and one longer (2.30 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.44 Å. There are one shorter (2.08 Å) and one longer (2.21 Å) Li–F bond lengths. Co2+ is bonded to four O2- and two F1- atoms to form distorted CoO4F2 pentagonal pyramids that share a cornercorner with one CoO4F2 pentagonal pyramid, corners with four equivalent PO4 tetrahedra, and a faceface with one CoO4F2 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 2.04–2.17 Å. There are one shorter (2.08 Å) and one longer (2.20 Å) Co–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO4F2 pentagonal pyramids. There are amore » spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co2+, and one P5+ atom to form distorted OLi2CoP tetrahedra that share corners with three equivalent FLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 5–67°. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Co2+ atoms. In the second F1- site, F1- is bonded to four Li1+ and two equivalent Co2+ atoms to form distorted FLi4Co2 octahedra that share corners with six equivalent OLi2CoP tetrahedra.« less

Publication Date:
Other Number(s):
mp-770624
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; Li2CoPO4F; Co-F-Li-O-P
OSTI Identifier:
1299938
DOI:
10.17188/1299938

Citation Formats

The Materials Project. Materials Data on Li2CoPO4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299938.
The Materials Project. Materials Data on Li2CoPO4F by Materials Project. United States. doi:10.17188/1299938.
The Materials Project. 2020. "Materials Data on Li2CoPO4F by Materials Project". United States. doi:10.17188/1299938. https://www.osti.gov/servlets/purl/1299938. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1299938,
title = {Materials Data on Li2CoPO4F by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CoPO4F is Ilmenite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. There are one shorter (2.11 Å) and one longer (2.30 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.44 Å. There are one shorter (2.08 Å) and one longer (2.21 Å) Li–F bond lengths. Co2+ is bonded to four O2- and two F1- atoms to form distorted CoO4F2 pentagonal pyramids that share a cornercorner with one CoO4F2 pentagonal pyramid, corners with four equivalent PO4 tetrahedra, and a faceface with one CoO4F2 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 2.04–2.17 Å. There are one shorter (2.08 Å) and one longer (2.20 Å) Co–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO4F2 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co2+, and one P5+ atom to form distorted OLi2CoP tetrahedra that share corners with three equivalent FLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 5–67°. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Co2+ atoms. In the second F1- site, F1- is bonded to four Li1+ and two equivalent Co2+ atoms to form distorted FLi4Co2 octahedra that share corners with six equivalent OLi2CoP tetrahedra.},
doi = {10.17188/1299938},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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