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Title: Materials Data on CoPO4 by Materials Project

Abstract

CoPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.86–1.88 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.85–1.87 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.85–1.87 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å)more » P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-704189
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; CoPO4; Co-O-P
OSTI Identifier:
1285680
DOI:
10.17188/1285680

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CoPO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285680.
Persson, Kristin, & Project, Materials. Materials Data on CoPO4 by Materials Project. United States. doi:10.17188/1285680.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CoPO4 by Materials Project". United States. doi:10.17188/1285680. https://www.osti.gov/servlets/purl/1285680. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285680,
title = {Materials Data on CoPO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CoPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.86–1.88 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.85–1.87 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.85–1.87 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom.},
doi = {10.17188/1285680},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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