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Title: Materials Data on Bi8Te7 by Materials Project

Abstract

Bi4Te3(BiTe)4 is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of three Bi4Te3 sheets oriented in the (0, 0, 1) direction and four BiTe sheets oriented in the (0, 0, 1) direction. In each Bi4Te3 sheet, there are four inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.74 Å. In the second Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.12 Å) and three longer (3.31 Å) Bi–Te bond lengths. In the third Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.71 Å. In the fourth Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.11 Å) and three longer (3.30 Å) Bi–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded tomore » six Bi+1.75+ atoms to form a mixture of distorted corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form a mixture of distorted corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form a mixture of corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In each BiTe sheet, there are three inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.10 Å) and three longer (3.29 Å) Bi–Te bond lengths. In the second Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.12 Å) and three longer (3.29 Å) Bi–Te bond lengths. In the third Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.78 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Bi+1.75+ atoms. In the second Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form edge-sharing TeBi6 octahedra. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi+1.75+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1214397
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; Bi8Te7; Bi-Te
OSTI Identifier:
1685195
DOI:
https://doi.org/10.17188/1685195

Citation Formats

The Materials Project. Materials Data on Bi8Te7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685195.
The Materials Project. Materials Data on Bi8Te7 by Materials Project. United States. doi:https://doi.org/10.17188/1685195
The Materials Project. 2020. "Materials Data on Bi8Te7 by Materials Project". United States. doi:https://doi.org/10.17188/1685195. https://www.osti.gov/servlets/purl/1685195. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1685195,
title = {Materials Data on Bi8Te7 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi4Te3(BiTe)4 is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of three Bi4Te3 sheets oriented in the (0, 0, 1) direction and four BiTe sheets oriented in the (0, 0, 1) direction. In each Bi4Te3 sheet, there are four inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.74 Å. In the second Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.12 Å) and three longer (3.31 Å) Bi–Te bond lengths. In the third Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.71 Å. In the fourth Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.11 Å) and three longer (3.30 Å) Bi–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form a mixture of distorted corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form a mixture of distorted corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form a mixture of corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In each BiTe sheet, there are three inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.10 Å) and three longer (3.29 Å) Bi–Te bond lengths. In the second Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.12 Å) and three longer (3.29 Å) Bi–Te bond lengths. In the third Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.78 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Bi+1.75+ atoms. In the second Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form edge-sharing TeBi6 octahedra. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi+1.75+ atoms.},
doi = {10.17188/1685195},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}