U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Te3I(OF5)3 by Materials Project
Abstract
Te3I(OF5)3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Te3I(OF5)3 clusters. there are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.92 Å. In the second Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.91 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.97 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 2.06 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Te+5.33+ and one I5+ atom. The O–I bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-554957
- 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; Te3I(OF5)3; F-I-O-Te
- OSTI Identifier:
- 1268278
- DOI:
- https://doi.org/10.17188/1268278
Citation Formats
The Materials Project. Materials Data on Te3I(OF5)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268278.
The Materials Project. Materials Data on Te3I(OF5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1268278
The Materials Project. 2020.
"Materials Data on Te3I(OF5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1268278. https://www.osti.gov/servlets/purl/1268278. Pub date:Thu May 28 00:00:00 EDT 2020
@article{osti_1268278,
title = {Materials Data on Te3I(OF5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Te3I(OF5)3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Te3I(OF5)3 clusters. there are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.92 Å. In the second Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.91 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.97 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 2.06 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 1.95 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 2.10 Å. I5+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. The I–F bond length is 2.91 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ and one I5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom.},
doi = {10.17188/1268278},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu May 28 00:00:00 EDT 2020},
month = {Thu May 28 00:00:00 EDT 2020}
}