skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on As2Cl3OF5 by Materials Project

Abstract

As2OCl3F5 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four As2OCl3F5 clusters. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to one O2- and five F1- atoms to form corner-sharing AsOF5 octahedra. The As–O bond length is 1.93 Å. There are a spread of As–F bond distances ranging from 1.76–1.78 Å. In the second As5+ site, As5+ is bonded to one O2- and three Cl1- atoms to form corner-sharing AsCl3O tetrahedra. The corner-sharing octahedral tilt angles are 53°. The As–O bond length is 1.70 Å. There are one shorter (2.10 Å) and two longer (2.11 Å) As–Cl bond lengths. O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. There are five inequivalent F1- sites. In the first F1- site,more » F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1269832
Report Number(s):
mp-557417
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; As2Cl3OF5; As-Cl-F-O

Citation Formats

The Materials Project. Materials Data on As2Cl3OF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269832.
The Materials Project. Materials Data on As2Cl3OF5 by Materials Project. United States. https://doi.org/10.17188/1269832
The Materials Project. Wed . "Materials Data on As2Cl3OF5 by Materials Project". United States. https://doi.org/10.17188/1269832. https://www.osti.gov/servlets/purl/1269832.
@article{osti_1269832,
title = {Materials Data on As2Cl3OF5 by Materials Project},
author = {The Materials Project},
abstractNote = {As2OCl3F5 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four As2OCl3F5 clusters. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to one O2- and five F1- atoms to form corner-sharing AsOF5 octahedra. The As–O bond length is 1.93 Å. There are a spread of As–F bond distances ranging from 1.76–1.78 Å. In the second As5+ site, As5+ is bonded to one O2- and three Cl1- atoms to form corner-sharing AsCl3O tetrahedra. The corner-sharing octahedral tilt angles are 53°. The As–O bond length is 1.70 Å. There are one shorter (2.10 Å) and two longer (2.11 Å) As–Cl bond lengths. O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.},
doi = {10.17188/1269832},
url = {https://www.osti.gov/biblio/1269832}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}