skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Te4As2S5(OF6)2 by Materials Project

Abstract

(AsTe2(SF3)2)2SO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four sulfur dioxide molecules and one AsTe2(SF3)2 sheet oriented in the (1, 0, 0) direction. In the AsTe2(SF3)2 sheet, 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 1.77–1.80 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There is five shorter (1.78 Å) and one longer (1.79 Å) As–F bond length. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a water-like geometry to two S2- atoms. Both Te–S bond lengths are 2.41 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two S2- and two F1- atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Te–S bond lengths. There are one shorter (2.97 Å) and one longer (3.07 Å) Te–F bond lengths. In the third Te4+ site, Te4+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.40 Å) and one longer (2.41more » Å) Te–S bond lengths. In the fourth Te4+ site, Te4+ is bonded in a T-shaped geometry to two S2- and one F1- atom. There are one shorter (2.40 Å) and one longer (2.41 Å) Te–S bond lengths. The Te–F bond length is 2.94 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Te4+ and two F1- atoms. There are one shorter (3.26 Å) and one longer (3.39 Å) S–F bond lengths. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Te4+ and two F1- atoms. There are one shorter (3.19 Å) and one longer (3.26 Å) S–F bond lengths. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Te4+ and two F1- atoms. There are one shorter (3.09 Å) and one longer (3.16 Å) S–F bond lengths. 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+ and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ 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+ and one S2- 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+ and one S2- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom. 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+ atom.« less

Publication Date:
Other Number(s):
mp-651154
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; Te4As2S5(OF6)2; As-F-O-S-Te
OSTI Identifier:
1281043
DOI:
10.17188/1281043

Citation Formats

The Materials Project. Materials Data on Te4As2S5(OF6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281043.
The Materials Project. Materials Data on Te4As2S5(OF6)2 by Materials Project. United States. doi:10.17188/1281043.
The Materials Project. 2020. "Materials Data on Te4As2S5(OF6)2 by Materials Project". United States. doi:10.17188/1281043. https://www.osti.gov/servlets/purl/1281043. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281043,
title = {Materials Data on Te4As2S5(OF6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(AsTe2(SF3)2)2SO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four sulfur dioxide molecules and one AsTe2(SF3)2 sheet oriented in the (1, 0, 0) direction. In the AsTe2(SF3)2 sheet, 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 1.77–1.80 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There is five shorter (1.78 Å) and one longer (1.79 Å) As–F bond length. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a water-like geometry to two S2- atoms. Both Te–S bond lengths are 2.41 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two S2- and two F1- atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Te–S bond lengths. There are one shorter (2.97 Å) and one longer (3.07 Å) Te–F bond lengths. In the third Te4+ site, Te4+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Te–S bond lengths. In the fourth Te4+ site, Te4+ is bonded in a T-shaped geometry to two S2- and one F1- atom. There are one shorter (2.40 Å) and one longer (2.41 Å) Te–S bond lengths. The Te–F bond length is 2.94 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Te4+ and two F1- atoms. There are one shorter (3.26 Å) and one longer (3.39 Å) S–F bond lengths. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Te4+ and two F1- atoms. There are one shorter (3.19 Å) and one longer (3.26 Å) S–F bond lengths. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Te4+ and two F1- atoms. There are one shorter (3.09 Å) and one longer (3.16 Å) S–F bond lengths. 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+ and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ 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+ and one S2- 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+ and one S2- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom. 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+ atom.},
doi = {10.17188/1281043},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: