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Title: Materials Data on AsSe6IF6 by Materials Project

Abstract

(Se)4AsSe2IF6 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of eight selenium molecules and one AsSe2IF6 ribbon oriented in the (2, 0, 1) direction. In the AsSe2IF6 ribbon, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. Se+0.33+ is bonded in a single-bond geometry to one I1- atom. The Se–I bond length is 2.76 Å. I1- is bonded in a 6-coordinate geometry to two equivalent Se+0.33+ and four F1- atoms. There are two shorter (3.56 Å) and two longer (3.68 Å) I–F bond lengths. There are three 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+ and one I1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom.

Authors:
Publication Date:
Other Number(s):
mp-23569
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; AsSe6IF6; As-F-I-Se
OSTI Identifier:
1199598
DOI:
https://doi.org/10.17188/1199598

Citation Formats

The Materials Project. Materials Data on AsSe6IF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199598.
The Materials Project. Materials Data on AsSe6IF6 by Materials Project. United States. doi:https://doi.org/10.17188/1199598
The Materials Project. 2020. "Materials Data on AsSe6IF6 by Materials Project". United States. doi:https://doi.org/10.17188/1199598. https://www.osti.gov/servlets/purl/1199598. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1199598,
title = {Materials Data on AsSe6IF6 by Materials Project},
author = {The Materials Project},
abstractNote = {(Se)4AsSe2IF6 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of eight selenium molecules and one AsSe2IF6 ribbon oriented in the (2, 0, 1) direction. In the AsSe2IF6 ribbon, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. Se+0.33+ is bonded in a single-bond geometry to one I1- atom. The Se–I bond length is 2.76 Å. I1- is bonded in a 6-coordinate geometry to two equivalent Se+0.33+ and four F1- atoms. There are two shorter (3.56 Å) and two longer (3.68 Å) I–F bond lengths. There are three 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+ and one I1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom.},
doi = {10.17188/1199598},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}