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Title: Materials Data on Bi2Te4Cl7 by Materials Project

Abstract

Bi4TeCl14(Te)7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of twenty-eight tellurium molecules and two Bi4TeCl14 sheets oriented in the (0, 0, 1) direction. In each Bi4TeCl14 sheet, there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.55–3.11 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.55–3.41 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.57–3.23 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.52–3.16 Å. Te+0.25+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.31 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded inmore » a trigonal non-coplanar geometry to three Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi3+ and one Te+0.25+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Bi3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Bi3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-29991
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; Bi2Te4Cl7; Bi-Cl-Te
OSTI Identifier:
1204424
DOI:
https://doi.org/10.17188/1204424

Citation Formats

The Materials Project. Materials Data on Bi2Te4Cl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204424.
The Materials Project. Materials Data on Bi2Te4Cl7 by Materials Project. United States. doi:https://doi.org/10.17188/1204424
The Materials Project. 2020. "Materials Data on Bi2Te4Cl7 by Materials Project". United States. doi:https://doi.org/10.17188/1204424. https://www.osti.gov/servlets/purl/1204424. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1204424,
title = {Materials Data on Bi2Te4Cl7 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi4TeCl14(Te)7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of twenty-eight tellurium molecules and two Bi4TeCl14 sheets oriented in the (0, 0, 1) direction. In each Bi4TeCl14 sheet, there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.55–3.11 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.55–3.41 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.57–3.23 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.52–3.16 Å. Te+0.25+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.31 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi3+ and one Te+0.25+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Bi3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Bi3+ atoms.},
doi = {10.17188/1204424},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}