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Title: Materials Data on Te2As(SeF2)3 by Materials Project

Abstract

AsTe2(SeF2)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.64 Å) and one longer (2.65 Å) Te–Se bond lengths. In the second Te5+ site, Te5+ is bonded in a single-bond geometry to one Se2- atom. The Te–Se bond length is 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Te5+, one Se2-, and two F1- atoms. The Se–Se bond length is 2.32 Å. There are one shorter (3.21 Å) and one longer (3.39 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Te5+ and one F1- atom. The Se–F bond length is 3.07 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Se2- and two F1- atoms. The Se–Se bond length is 2.39 Å. Both Se–F bond lengths are 3.67more » Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1208562
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; Te2As(SeF2)3; As-F-Se-Te
OSTI Identifier:
1672907
DOI:
https://doi.org/10.17188/1672907

Citation Formats

The Materials Project. Materials Data on Te2As(SeF2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672907.
The Materials Project. Materials Data on Te2As(SeF2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1672907
The Materials Project. 2020. "Materials Data on Te2As(SeF2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1672907. https://www.osti.gov/servlets/purl/1672907. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1672907,
title = {Materials Data on Te2As(SeF2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {AsTe2(SeF2)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.64 Å) and one longer (2.65 Å) Te–Se bond lengths. In the second Te5+ site, Te5+ is bonded in a single-bond geometry to one Se2- atom. The Te–Se bond length is 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Te5+, one Se2-, and two F1- atoms. The Se–Se bond length is 2.32 Å. There are one shorter (3.21 Å) and one longer (3.39 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Te5+ and one F1- atom. The Se–F bond length is 3.07 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Se2- and two F1- atoms. The Se–Se bond length is 2.39 Å. Both Se–F bond lengths are 3.67 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom.},
doi = {10.17188/1672907},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}