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Title: Materials Data on Te2As2Se8S(OF6)2 by Materials Project

Abstract

(AsTe(Se2F3)2)2SO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four sulfur dioxide molecules and two AsTe(Se2F3)2 sheets oriented in the (0, 0, 1) direction. In each AsTe(Se2F3)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 are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three Se and two F1- atoms. There are a spread of Te–Se bond distances ranging from 2.61–2.64 Å. There are one shorter (3.01 Å) and one longer (3.11 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Te–Se bond distances ranging from 2.62–2.65 Å. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to one Te4+ and one Se atom.more » The Se–Se bond length is 2.31 Å. In the second Se site, Se is bonded in a distorted T-shaped geometry to two Se and one F1- atom. The Se–Se bond length is 2.39 Å. The Se–F bond length is 2.99 Å. In the third Se site, Se is bonded in a 3-coordinate geometry to one Te4+, one Se, and one F1- atom. The Se–Se bond length is 2.32 Å. The Se–F bond length is 2.92 Å. In the fourth Se site, Se is bonded in a distorted water-like geometry to one Te4+ and one Se atom. The Se–Se bond length is 2.31 Å. In the fifth Se site, Se is bonded in a 2-coordinate geometry to one Te4+, one Se, and one F1- atom. The Se–Se bond length is 2.30 Å. The Se–F bond length is 3.15 Å. In the sixth Se site, Se is bonded in a 2-coordinate geometry to one Te4+ and one Se atom. In the seventh Se site, Se is bonded in a water-like geometry to two Se atoms. In the eighth Se site, Se is bonded in a 3-coordinate geometry to one Te4+, one Se, and one F1- atom. The Se–F bond length is 3.15 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se 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+, one Te4+, and one Se atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ 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-557236
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; Te2As2Se8S(OF6)2; As-F-O-S-Se-Te
OSTI Identifier:
1269750
DOI:
10.17188/1269750

Citation Formats

The Materials Project. Materials Data on Te2As2Se8S(OF6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269750.
The Materials Project. Materials Data on Te2As2Se8S(OF6)2 by Materials Project. United States. doi:10.17188/1269750.
The Materials Project. 2020. "Materials Data on Te2As2Se8S(OF6)2 by Materials Project". United States. doi:10.17188/1269750. https://www.osti.gov/servlets/purl/1269750. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269750,
title = {Materials Data on Te2As2Se8S(OF6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(AsTe(Se2F3)2)2SO2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four sulfur dioxide molecules and two AsTe(Se2F3)2 sheets oriented in the (0, 0, 1) direction. In each AsTe(Se2F3)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 are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three Se and two F1- atoms. There are a spread of Te–Se bond distances ranging from 2.61–2.64 Å. There are one shorter (3.01 Å) and one longer (3.11 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Te–Se bond distances ranging from 2.62–2.65 Å. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a water-like geometry to one Te4+ and one Se atom. The Se–Se bond length is 2.31 Å. In the second Se site, Se is bonded in a distorted T-shaped geometry to two Se and one F1- atom. The Se–Se bond length is 2.39 Å. The Se–F bond length is 2.99 Å. In the third Se site, Se is bonded in a 3-coordinate geometry to one Te4+, one Se, and one F1- atom. The Se–Se bond length is 2.32 Å. The Se–F bond length is 2.92 Å. In the fourth Se site, Se is bonded in a distorted water-like geometry to one Te4+ and one Se atom. The Se–Se bond length is 2.31 Å. In the fifth Se site, Se is bonded in a 2-coordinate geometry to one Te4+, one Se, and one F1- atom. The Se–Se bond length is 2.30 Å. The Se–F bond length is 3.15 Å. In the sixth Se site, Se is bonded in a 2-coordinate geometry to one Te4+ and one Se atom. In the seventh Se site, Se is bonded in a water-like geometry to two Se atoms. In the eighth Se site, Se is bonded in a 3-coordinate geometry to one Te4+, one Se, and one F1- atom. The Se–F bond length is 3.15 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se 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+, one Te4+, and one Se atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ 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 = {10.17188/1269750},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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