U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TeH9SN2O5F3 by Materials Project
Abstract
(NH4)2HTeSO5F3 is Iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four ammonium molecules and two HTeSO5F3 clusters. In one of the HTeSO5F3 clusters, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. Te4+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 1.93–2.04 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifthmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-707276
- 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; TeH9SN2O5F3; F-H-N-O-S-Te
- OSTI Identifier:
- 1286362
- DOI:
- https://doi.org/10.17188/1286362
Citation Formats
The Materials Project. Materials Data on TeH9SN2O5F3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286362.
The Materials Project. Materials Data on TeH9SN2O5F3 by Materials Project. United States. doi:https://doi.org/10.17188/1286362
The Materials Project. 2020.
"Materials Data on TeH9SN2O5F3 by Materials Project". United States. doi:https://doi.org/10.17188/1286362. https://www.osti.gov/servlets/purl/1286362. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1286362,
title = {Materials Data on TeH9SN2O5F3 by Materials Project},
author = {The Materials Project},
abstractNote = {(NH4)2HTeSO5F3 is Iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four ammonium molecules and two HTeSO5F3 clusters. In one of the HTeSO5F3 clusters, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. Te4+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 1.93–2.04 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In one of the HTeSO5F3 clusters, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. Te4+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (1.93 Å) and one longer (2.37 Å) Te–O bond lengths. There are a spread of Te–F bond distances ranging from 1.98–2.03 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ and one S2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom.},
doi = {10.17188/1286362},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}