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Title: Materials Data on Re3(TeI)7 by Materials Project

Abstract

Re3(TeI)7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Re3(TeI)7 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.73 Å. In the second Re7+ site, Re7+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.69–2.74 Å. In the third Re7+ site, Re7+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.73 Å. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to one Re7+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.36 Å. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Re7+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.85 Å. In the third Te2- site, Te2- is bonded in a 3-coordinatemore » geometry to one Re7+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.79–3.72 Å. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Re7+ and two equivalent I1- atoms. There are one shorter (4.06 Å) and one longer (4.27 Å) Te–I bond lengths. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Re7+ and one I1- atom. The Te–I bond length is 4.12 Å. In the sixth Te2- site, Te2- is bonded in a 11-coordinate geometry to three Re7+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to three Re7+ and two equivalent I1- atoms. There are one shorter (4.36 Å) and one longer (4.60 Å) Te–I bond lengths. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te2- atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to eight Te2- atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Te2- atom. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28464
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; Re3(TeI)7; I-Re-Te
OSTI Identifier:
1202564
DOI:
https://doi.org/10.17188/1202564

Citation Formats

The Materials Project. Materials Data on Re3(TeI)7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202564.
The Materials Project. Materials Data on Re3(TeI)7 by Materials Project. United States. doi:https://doi.org/10.17188/1202564
The Materials Project. 2020. "Materials Data on Re3(TeI)7 by Materials Project". United States. doi:https://doi.org/10.17188/1202564. https://www.osti.gov/servlets/purl/1202564. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202564,
title = {Materials Data on Re3(TeI)7 by Materials Project},
author = {The Materials Project},
abstractNote = {Re3(TeI)7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Re3(TeI)7 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.73 Å. In the second Re7+ site, Re7+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.69–2.74 Å. In the third Re7+ site, Re7+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.73 Å. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to one Re7+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.36 Å. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Re7+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.85 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to one Re7+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.79–3.72 Å. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Re7+ and two equivalent I1- atoms. There are one shorter (4.06 Å) and one longer (4.27 Å) Te–I bond lengths. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Re7+ and one I1- atom. The Te–I bond length is 4.12 Å. In the sixth Te2- site, Te2- is bonded in a 11-coordinate geometry to three Re7+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to three Re7+ and two equivalent I1- atoms. There are one shorter (4.36 Å) and one longer (4.60 Å) Te–I bond lengths. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te2- atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to eight Te2- atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Te2- atom. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom.},
doi = {10.17188/1202564},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}