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Title: Materials Data on AsSe(IF2)3 by Materials Project

Abstract

AsSe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are two shorter (2.54 Å) and one longer (2.55 Å) Se–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to one Se4+ and five F1- atoms. There are a spread of I–F bond distances ranging from 3.38–3.77 Å. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Se4+ and two F1- atoms. There are one shorter (2.84 Å) and one longer (3.70 Å) I–F bond lengths. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Se4+ and one F1- atom. The I–F bond length is 2.92 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and twomore » I1- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and two I1- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom.« less

Publication Date:
Other Number(s):
mp-559575
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; AsSe(IF2)3; As-F-I-Se
OSTI Identifier:
1270929
DOI:
https://doi.org/10.17188/1270929

Citation Formats

The Materials Project. Materials Data on AsSe(IF2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270929.
The Materials Project. Materials Data on AsSe(IF2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1270929
The Materials Project. 2020. "Materials Data on AsSe(IF2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1270929. https://www.osti.gov/servlets/purl/1270929. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270929,
title = {Materials Data on AsSe(IF2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {AsSe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are two shorter (2.54 Å) and one longer (2.55 Å) Se–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to one Se4+ and five F1- atoms. There are a spread of I–F bond distances ranging from 3.38–3.77 Å. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Se4+ and two F1- atoms. There are one shorter (2.84 Å) and one longer (3.70 Å) I–F bond lengths. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Se4+ and one F1- atom. The I–F bond length is 2.92 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and two I1- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and two I1- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom.},
doi = {10.17188/1270929},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}