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Title: Materials Data on Co2AsO5 by Materials Project

Abstract

Co2AsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent CoO5 trigonal bipyramids, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.28 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with four equivalent CoO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Co–O bond distances ranging from 1.92–2.11 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CoO6 octahedra and corners with four equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–68°. There is three shorter (1.72 Å) and one longer (1.76 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co+2.50+ atoms.more » In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.50+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.50+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.50+ and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1203275
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; Co2AsO5; As-Co-O
OSTI Identifier:
1699513
DOI:
https://doi.org/10.17188/1699513

Citation Formats

The Materials Project. Materials Data on Co2AsO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1699513.
The Materials Project. Materials Data on Co2AsO5 by Materials Project. United States. doi:https://doi.org/10.17188/1699513
The Materials Project. 2020. "Materials Data on Co2AsO5 by Materials Project". United States. doi:https://doi.org/10.17188/1699513. https://www.osti.gov/servlets/purl/1699513. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1699513,
title = {Materials Data on Co2AsO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Co2AsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent CoO5 trigonal bipyramids, and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.28 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with four equivalent CoO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Co–O bond distances ranging from 1.92–2.11 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CoO6 octahedra and corners with four equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–68°. There is three shorter (1.72 Å) and one longer (1.76 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.50+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+2.50+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.50+ and one As5+ atom.},
doi = {10.17188/1699513},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}