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Title: Materials Data on Sb8Te7 by Materials Project

Abstract

(Sb)6Sb4Te3(Sb2Te3)4(SbTe)6 is Calaverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of six antimony molecules; four Sb2Te3 sheets oriented in the (0, 0, 1) direction; one Sb4Te3 sheet oriented in the (0, 0, 1) direction; and two SbTe sheets oriented in the (0, 0, 1) direction. In each Sb2Te3 sheet, there are two inequivalent Sb+1.75+ sites. In the first Sb+1.75+ site, Sb+1.75+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.19 Å) Sb–Te bond lengths. In the second Sb+1.75+ site, Sb+1.75+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.18 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted T-shaped geometry to three equivalent Sb+1.75+ atoms. In the second Te2- site, Te2- is bonded to six Sb+1.75+ atoms to form edge-sharing TeSb6 octahedra. In the third Te2- site, Te2- is bonded in amore » 6-coordinate geometry to three equivalent Sb+1.75+ atoms. In the Sb4Te3 sheet, there are two inequivalent Sb+1.75+ sites. In the first Sb+1.75+ site, Sb+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 3.59 Å. In the second Sb+1.75+ site, Sb+1.75+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.18 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Sb+1.75+ atoms. In the second Te2- site, Te2- is bonded to six equivalent Sb+1.75+ atoms to form edge-sharing TeSb6 octahedra. In each SbTe sheet, there are three inequivalent Sb+1.75+ sites. In the first Sb+1.75+ site, Sb+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 3.63 Å. In the second Sb+1.75+ site, Sb+1.75+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.02 Å) and three longer (3.19 Å) Sb–Te bond lengths. In the third Sb+1.75+ site, Sb+1.75+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.18 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Sb+1.75+ atoms. In the second Te2- site, Te2- is bonded to six Sb+1.75+ atoms to form edge-sharing TeSb6 octahedra. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb+1.75+ atoms.« less

Publication Date:
Other Number(s):
mp-1209386
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sb8Te7; Sb-Te
OSTI Identifier:
1685529
DOI:
https://doi.org/10.17188/1685529

Citation Formats

The Materials Project. Materials Data on Sb8Te7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685529.
The Materials Project. Materials Data on Sb8Te7 by Materials Project. United States. doi:https://doi.org/10.17188/1685529
The Materials Project. 2019. "Materials Data on Sb8Te7 by Materials Project". United States. doi:https://doi.org/10.17188/1685529. https://www.osti.gov/servlets/purl/1685529. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685529,
title = {Materials Data on Sb8Te7 by Materials Project},
author = {The Materials Project},
abstractNote = {(Sb)6Sb4Te3(Sb2Te3)4(SbTe)6 is Calaverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of six antimony molecules; four Sb2Te3 sheets oriented in the (0, 0, 1) direction; one Sb4Te3 sheet oriented in the (0, 0, 1) direction; and two SbTe sheets oriented in the (0, 0, 1) direction. In each Sb2Te3 sheet, there are two inequivalent Sb+1.75+ sites. In the first Sb+1.75+ site, Sb+1.75+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.19 Å) Sb–Te bond lengths. In the second Sb+1.75+ site, Sb+1.75+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.18 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted T-shaped geometry to three equivalent Sb+1.75+ atoms. In the second Te2- site, Te2- is bonded to six Sb+1.75+ atoms to form edge-sharing TeSb6 octahedra. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb+1.75+ atoms. In the Sb4Te3 sheet, there are two inequivalent Sb+1.75+ sites. In the first Sb+1.75+ site, Sb+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 3.59 Å. In the second Sb+1.75+ site, Sb+1.75+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.18 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Sb+1.75+ atoms. In the second Te2- site, Te2- is bonded to six equivalent Sb+1.75+ atoms to form edge-sharing TeSb6 octahedra. In each SbTe sheet, there are three inequivalent Sb+1.75+ sites. In the first Sb+1.75+ site, Sb+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 3.63 Å. In the second Sb+1.75+ site, Sb+1.75+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.02 Å) and three longer (3.19 Å) Sb–Te bond lengths. In the third Sb+1.75+ site, Sb+1.75+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.18 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Sb+1.75+ atoms. In the second Te2- site, Te2- is bonded to six Sb+1.75+ atoms to form edge-sharing TeSb6 octahedra. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb+1.75+ atoms.},
doi = {10.17188/1685529},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}