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Title: Materials Data on Co2As2O9 by Materials Project

Abstract

Co2As2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.61–2.19 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.72–2.27 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There aremore » a spread of As–O bond distances ranging from 1.69–1.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Co4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Co4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.« less

Publication Date:
Other Number(s):
mp-1196672
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; Co2As2O9; As-Co-O
OSTI Identifier:
1662251
DOI:
https://doi.org/10.17188/1662251

Citation Formats

The Materials Project. Materials Data on Co2As2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662251.
The Materials Project. Materials Data on Co2As2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1662251
The Materials Project. 2020. "Materials Data on Co2As2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1662251. https://www.osti.gov/servlets/purl/1662251. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1662251,
title = {Materials Data on Co2As2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Co2As2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.61–2.19 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.72–2.27 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Co4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Co4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co4+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.},
doi = {10.17188/1662251},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}