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Title: Materials Data on TeAs(SeF3)2 by Materials Project

Abstract

AsTe2Se4F9AsF3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four trifluoroarsine molecules and two AsTe2Se4F9 sheets oriented in the (0, 0, 1) direction. In each AsTe2Se4F9 sheet, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 2-coordinate geometry to one Se+1.50- and two F1- atoms. The Te–Se bond length is 2.65 Å. There are one shorter (1.97 Å) and one longer (2.54 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a distorted single-bond geometry to one Se+1.50- and one F1- atom. The Te–Se bond length is 2.76 Å. The Te–F bond length is 2.07 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to one Se+1.50- and one F1- atom. The Se–Se bond length is 2.41 Å. The Se–F bond length is 2.87 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to one Te4+, two Se+1.50-, and two F1- atoms. The Se–Se bond lengthmore » is 2.45 Å. There are one shorter (2.89 Å) and one longer (3.21 Å) Se–F bond lengths. In the third Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The Se–F bond length is 3.12 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to one Se+1.50- and two F1- atoms. There are one shorter (1.80 Å) and one longer (2.47 Å) Se–F bond lengths. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se+1.50- 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 Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Se+1.50- atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As5+ and one Se+1.50- atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one As5+, one Te4+, and one Se+1.50- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-667447
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; TeAs(SeF3)2; As-F-Se-Te
OSTI Identifier:
1281542
DOI:
10.17188/1281542

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TeAs(SeF3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281542.
Persson, Kristin, & Project, Materials. Materials Data on TeAs(SeF3)2 by Materials Project. United States. doi:10.17188/1281542.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TeAs(SeF3)2 by Materials Project". United States. doi:10.17188/1281542. https://www.osti.gov/servlets/purl/1281542. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1281542,
title = {Materials Data on TeAs(SeF3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {AsTe2Se4F9AsF3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four trifluoroarsine molecules and two AsTe2Se4F9 sheets oriented in the (0, 0, 1) direction. In each AsTe2Se4F9 sheet, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 2-coordinate geometry to one Se+1.50- and two F1- atoms. The Te–Se bond length is 2.65 Å. There are one shorter (1.97 Å) and one longer (2.54 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a distorted single-bond geometry to one Se+1.50- and one F1- atom. The Te–Se bond length is 2.76 Å. The Te–F bond length is 2.07 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to one Se+1.50- and one F1- atom. The Se–Se bond length is 2.41 Å. The Se–F bond length is 2.87 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to one Te4+, two Se+1.50-, and two F1- atoms. The Se–Se bond length is 2.45 Å. There are one shorter (2.89 Å) and one longer (3.21 Å) Se–F bond lengths. In the third Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The Se–F bond length is 3.12 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to one Se+1.50- and two F1- atoms. There are one shorter (1.80 Å) and one longer (2.47 Å) Se–F bond lengths. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se+1.50- 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 Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Se+1.50- atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As5+ and one Se+1.50- atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one As5+, one Te4+, and one Se+1.50- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.},
doi = {10.17188/1281542},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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