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Title: Materials Data on Te3As2(SF4)3 by Materials Project

Abstract

TeAs2Te2(SF4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four tellurium molecules and one As2Te2(SF4)3 framework. In the As2Te2(SF4)3 framework, there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. In the second As5+ site, As5+ 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 Te+2.67+ sites. In the first Te+2.67+ site, Te+2.67+ is bonded in a single-bond geometry to one S2- atom. The Te–S bond length is 2.49 Å. In the second Te+2.67+ site, Te+2.67+ is bonded in a single-bond geometry to one S2- atom. The Te–S bond length is 2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two S2- and one F1- atom. Both S–S bond lengths are 2.03 Å. The S–F bond length is 3.19 Å. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Te+2.67+, one S2-, andmore » two F1- atoms. There are one shorter (2.96 Å) and one longer (3.35 Å) S–F bond lengths. In the third S2- site, S2- is bonded in a 7-coordinate geometry to one Te+2.67+, one S2-, and five F1- atoms. There are a spread of S–F bond distances ranging from 3.18–3.50 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- 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. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two S2- atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two S2- atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-662789
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; Te3As2(SF4)3; As-F-S-Te
OSTI Identifier:
1281437
DOI:
10.17188/1281437

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Te3As2(SF4)3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1281437.
Persson, Kristin, & Project, Materials. Materials Data on Te3As2(SF4)3 by Materials Project. United States. doi:10.17188/1281437.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Te3As2(SF4)3 by Materials Project". United States. doi:10.17188/1281437. https://www.osti.gov/servlets/purl/1281437. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1281437,
title = {Materials Data on Te3As2(SF4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TeAs2Te2(SF4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four tellurium molecules and one As2Te2(SF4)3 framework. In the As2Te2(SF4)3 framework, there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. In the second As5+ site, As5+ 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 Te+2.67+ sites. In the first Te+2.67+ site, Te+2.67+ is bonded in a single-bond geometry to one S2- atom. The Te–S bond length is 2.49 Å. In the second Te+2.67+ site, Te+2.67+ is bonded in a single-bond geometry to one S2- atom. The Te–S bond length is 2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two S2- and one F1- atom. Both S–S bond lengths are 2.03 Å. The S–F bond length is 3.19 Å. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Te+2.67+, one S2-, and two F1- atoms. There are one shorter (2.96 Å) and one longer (3.35 Å) S–F bond lengths. In the third S2- site, S2- is bonded in a 7-coordinate geometry to one Te+2.67+, one S2-, and five F1- atoms. There are a spread of S–F bond distances ranging from 3.18–3.50 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- 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. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two S2- atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and two S2- atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom.},
doi = {10.17188/1281437},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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