Materials Data on Sb8Te7 by Materials Project

doi:10.17188/1685529

Title: Materials Data on Sb8Te7 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1209386

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; Sb8Te7; Sb-Te

OSTI Identifier:: 1685529

DOI:: https://doi.org/10.17188/1685529

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                    The Materials Project. Materials Data on Sb8Te7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685529.

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                    The Materials Project. Materials Data on Sb8Te7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685529

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1685529

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