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Title: Materials Data on Te2AsCNF6 by Materials Project

Abstract

CNAsTe2F6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen cyanide molecules and one AsTe2F6 sheet oriented in the (-1, 0, 2) direction. In the AsTe2F6 sheet, As3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 2-coordinate geometry to two equivalent Te4+ and one F1- atom. There are one shorter (2.70 Å) and one longer (2.71 Å) Te–Te bond lengths. The Te–F bond length is 3.12 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two equivalent Te4+ and two F1- atoms. There are one shorter (2.96 Å) and one longer (3.02 Å) Te–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fourth F1- site, F1- is bondedmore » in a single-bond geometry to one As3- and two Te4+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3- and one Te4+ atom.« less

Publication Date:
Other Number(s):
mp-558138
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; Te2AsCNF6; As-C-F-N-Te
OSTI Identifier:
1270180
DOI:
https://doi.org/10.17188/1270180

Citation Formats

The Materials Project. Materials Data on Te2AsCNF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270180.
The Materials Project. Materials Data on Te2AsCNF6 by Materials Project. United States. doi:https://doi.org/10.17188/1270180
The Materials Project. 2020. "Materials Data on Te2AsCNF6 by Materials Project". United States. doi:https://doi.org/10.17188/1270180. https://www.osti.gov/servlets/purl/1270180. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1270180,
title = {Materials Data on Te2AsCNF6 by Materials Project},
author = {The Materials Project},
abstractNote = {CNAsTe2F6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen cyanide molecules and one AsTe2F6 sheet oriented in the (-1, 0, 2) direction. In the AsTe2F6 sheet, As3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 2-coordinate geometry to two equivalent Te4+ and one F1- atom. There are one shorter (2.70 Å) and one longer (2.71 Å) Te–Te bond lengths. The Te–F bond length is 3.12 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two equivalent Te4+ and two F1- atoms. There are one shorter (2.96 Å) and one longer (3.02 Å) Te–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3- and two Te4+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3- and one Te4+ atom.},
doi = {10.17188/1270180},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}