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Title: Materials Data on CoAsO5 by Materials Project

Abstract

CoAsO5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two CoAsO5 sheets oriented in the (0, 0, 1) direction. In one of the CoAsO5 sheets, there are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.67–2.05 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.69–2.11 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. Theremore » are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Co and one As atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Co and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one As atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Co and one As atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Co and one As atom. In the eighth O site, O is bonded in a single-bond geometry to one Co atom. In the ninth O site, O is bonded in a trigonal planar geometry to two equivalent Co and one As atom. In the tenth O site, O is bonded in a single-bond geometry to one As atom. In one of the CoAsO5 sheets, there are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.65–2.14 Å. In the second Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.61–2.06 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of As–O bond distances ranging from 1.66–1.77 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Co and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Co and one As atom. In the fifth O site, O is bonded in a single-bond geometry to one As atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the seventh O site, O is bonded in a trigonal planar geometry to two equivalent Co and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Co and one As atom. In the ninth O site, O is bonded in a single-bond geometry to one Co atom. In the tenth O site, O is bonded in a trigonal planar geometry to two Co and one As atom.« less

Publication Date:
Other Number(s):
mp-1201698
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; CoAsO5; As-Co-O
OSTI Identifier:
1652995
DOI:
https://doi.org/10.17188/1652995

Citation Formats

The Materials Project. Materials Data on CoAsO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652995.
The Materials Project. Materials Data on CoAsO5 by Materials Project. United States. doi:https://doi.org/10.17188/1652995
The Materials Project. 2020. "Materials Data on CoAsO5 by Materials Project". United States. doi:https://doi.org/10.17188/1652995. https://www.osti.gov/servlets/purl/1652995. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1652995,
title = {Materials Data on CoAsO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CoAsO5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two CoAsO5 sheets oriented in the (0, 0, 1) direction. In one of the CoAsO5 sheets, there are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.67–2.05 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.69–2.11 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Co and one As atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Co and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one As atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Co and one As atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Co and one As atom. In the eighth O site, O is bonded in a single-bond geometry to one Co atom. In the ninth O site, O is bonded in a trigonal planar geometry to two equivalent Co and one As atom. In the tenth O site, O is bonded in a single-bond geometry to one As atom. In one of the CoAsO5 sheets, there are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.65–2.14 Å. In the second Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with five AsO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.61–2.06 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of As–O bond distances ranging from 1.66–1.77 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Co and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Co and one As atom. In the fifth O site, O is bonded in a single-bond geometry to one As atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Co and one As atom. In the seventh O site, O is bonded in a trigonal planar geometry to two equivalent Co and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Co and one As atom. In the ninth O site, O is bonded in a single-bond geometry to one Co atom. In the tenth O site, O is bonded in a trigonal planar geometry to two Co and one As atom.},
doi = {10.17188/1652995},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}