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Title: Materials Data on CoAs3OF18 by Materials Project

Abstract

(CoAs3F18)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one CoAs3F18 framework. In the CoAs3F18 framework, Co is bonded to six F atoms to form CoF6 octahedra that share corners with six AsF6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Co–F bond distances ranging from 1.96–2.00 Å. There are two inequivalent As sites. In the first As site, As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of As–F bond distances ranging from 1.73–1.87 Å. In the second As site, As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent CoF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of As–F bond distances ranging from 1.73–1.86 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site,more » F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Co and one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a single-bond geometry to one As atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Co and one As atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Co and one As atom. In the eleventh F site, F is bonded in a single-bond geometry to one As atom.« less

Publication Date:
Other Number(s):
mp-1204225
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; CoAs3OF18; As-Co-F-O
OSTI Identifier:
1680971
DOI:
https://doi.org/10.17188/1680971

Citation Formats

The Materials Project. Materials Data on CoAs3OF18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680971.
The Materials Project. Materials Data on CoAs3OF18 by Materials Project. United States. doi:https://doi.org/10.17188/1680971
The Materials Project. 2020. "Materials Data on CoAs3OF18 by Materials Project". United States. doi:https://doi.org/10.17188/1680971. https://www.osti.gov/servlets/purl/1680971. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1680971,
title = {Materials Data on CoAs3OF18 by Materials Project},
author = {The Materials Project},
abstractNote = {(CoAs3F18)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one CoAs3F18 framework. In the CoAs3F18 framework, Co is bonded to six F atoms to form CoF6 octahedra that share corners with six AsF6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Co–F bond distances ranging from 1.96–2.00 Å. There are two inequivalent As sites. In the first As site, As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of As–F bond distances ranging from 1.73–1.87 Å. In the second As site, As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent CoF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of As–F bond distances ranging from 1.73–1.86 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Co and one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a single-bond geometry to one As atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Co and one As atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Co and one As atom. In the eleventh F site, F is bonded in a single-bond geometry to one As atom.},
doi = {10.17188/1680971},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}