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Title: Materials Data on Ta4Te16PtI8 by Materials Project

Abstract

Ta4PtTe16I8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta4PtTe16I8 sheet oriented in the (0, 1, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a trigonal bipyramidal geometry to four Te+0.88- and one I1- atom. There are a spread of Ta–Te bond distances ranging from 2.61–2.75 Å. The Ta–I bond length is 2.83 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to four Te+0.88- and two I1- atoms. There are a spread of Ta–Te bond distances ranging from 2.72–2.91 Å. There are one shorter (2.64 Å) and one longer (2.91 Å) Ta–I bond lengths. Pt2+ is bonded in a distorted rectangular see-saw-like geometry to four Te+0.88- atoms. There are two shorter (2.60 Å) and two longer (2.63 Å) Pt–Te bond lengths. There are eight inequivalent Te+0.88- sites. In the first Te+0.88- site, Te+0.88- is bonded in a distorted bent 120 degrees geometry to two Ta5+ atoms. In the second Te+0.88- site, Te+0.88- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the third Te+0.88- site, Te+0.88- is bonded in a distorted single-bond geometry to one Ta5+more » atom. In the fourth Te+0.88- site, Te+0.88- is bonded in a distorted water-like geometry to one Pt2+ and one I1- atom. The Te–I bond length is 2.75 Å. In the fifth Te+0.88- site, Te+0.88- is bonded in a distorted single-bond geometry to one Ta5+ and one I1- atom. The Te–I bond length is 3.76 Å. In the sixth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to one Ta5+ and one I1- atom. The Te–I bond length is 3.60 Å. In the seventh Te+0.88- site, Te+0.88- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Pt2+ atom. In the eighth Te+0.88- site, Te+0.88- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one I1- atom. The Te–I bond length is 2.98 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the second I1- site, I1- is bonded in a distorted water-like geometry to two Ta5+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Te+0.88- atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Te+0.88- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1179146
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; Ta4Te16PtI8; I-Pt-Ta-Te
OSTI Identifier:
1734192
DOI:
https://doi.org/10.17188/1734192

Citation Formats

The Materials Project. Materials Data on Ta4Te16PtI8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1734192.
The Materials Project. Materials Data on Ta4Te16PtI8 by Materials Project. United States. doi:https://doi.org/10.17188/1734192
The Materials Project. 2019. "Materials Data on Ta4Te16PtI8 by Materials Project". United States. doi:https://doi.org/10.17188/1734192. https://www.osti.gov/servlets/purl/1734192. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1734192,
title = {Materials Data on Ta4Te16PtI8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta4PtTe16I8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta4PtTe16I8 sheet oriented in the (0, 1, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a trigonal bipyramidal geometry to four Te+0.88- and one I1- atom. There are a spread of Ta–Te bond distances ranging from 2.61–2.75 Å. The Ta–I bond length is 2.83 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to four Te+0.88- and two I1- atoms. There are a spread of Ta–Te bond distances ranging from 2.72–2.91 Å. There are one shorter (2.64 Å) and one longer (2.91 Å) Ta–I bond lengths. Pt2+ is bonded in a distorted rectangular see-saw-like geometry to four Te+0.88- atoms. There are two shorter (2.60 Å) and two longer (2.63 Å) Pt–Te bond lengths. There are eight inequivalent Te+0.88- sites. In the first Te+0.88- site, Te+0.88- is bonded in a distorted bent 120 degrees geometry to two Ta5+ atoms. In the second Te+0.88- site, Te+0.88- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the third Te+0.88- site, Te+0.88- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the fourth Te+0.88- site, Te+0.88- is bonded in a distorted water-like geometry to one Pt2+ and one I1- atom. The Te–I bond length is 2.75 Å. In the fifth Te+0.88- site, Te+0.88- is bonded in a distorted single-bond geometry to one Ta5+ and one I1- atom. The Te–I bond length is 3.76 Å. In the sixth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to one Ta5+ and one I1- atom. The Te–I bond length is 3.60 Å. In the seventh Te+0.88- site, Te+0.88- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Pt2+ atom. In the eighth Te+0.88- site, Te+0.88- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one I1- atom. The Te–I bond length is 2.98 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the second I1- site, I1- is bonded in a distorted water-like geometry to two Ta5+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Te+0.88- atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Te+0.88- atoms.},
doi = {10.17188/1734192},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}