Materials Data on Sn5Ge2(SbTe5)2 by Materials Project

doi:10.17188/1662638

Title: Materials Data on Sn5Ge2(SbTe5)2 by Materials Project

Dataset
Other Related Research

Abstract

Sn5Ge2(SbTe5)2 is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Sn5Ge2(SbTe5)2 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Sn+3.60+ sites. In the first Sn+3.60+ site, Sn+3.60+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with three equivalent SnTe6 octahedra, corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are three shorter (3.03 Å) and three longer (3.43 Å) Sn–Te bond lengths. In the second Sn+3.60+ site, Sn+3.60+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing SnTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (3.02 Å) and three longer (3.36 Å) Sn–Te bond lengths. In the third Sn+3.60+ site, Sn+3.60+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are three shorter (3.01 Å) and three longer (3.33 Å) Sn–Te bond lengths. In the fourth Sn+3.60+ site, Sn+3.60+ is bonded to six Te2- atoms to formmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1219067

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; Sn5Ge2(SbTe5)2; Ge-Sb-Sn-Te

OSTI Identifier:: 1662638

DOI:: https://doi.org/10.17188/1662638

Citation Formats


                    The Materials Project. Materials Data on Sn5Ge2(SbTe5)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1662638.

Copy to clipboard


                    The Materials Project. Materials Data on Sn5Ge2(SbTe5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662638

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on Sn5Ge2(SbTe5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662638.  https://www.osti.gov/servlets/purl/1662638. Pub date:Sat Jan 12 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1662638,

  title        = {Materials Data on Sn5Ge2(SbTe5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sn5Ge2(SbTe5)2 is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Sn5Ge2(SbTe5)2 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Sn+3.60+ sites. In the first Sn+3.60+ site, Sn+3.60+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with three equivalent SnTe6 octahedra, corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are three shorter (3.03 Å) and three longer (3.43 Å) Sn–Te bond lengths. In the second Sn+3.60+ site, Sn+3.60+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing SnTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (3.02 Å) and three longer (3.36 Å) Sn–Te bond lengths. In the third Sn+3.60+ site, Sn+3.60+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are three shorter (3.01 Å) and three longer (3.33 Å) Sn–Te bond lengths. In the fourth Sn+3.60+ site, Sn+3.60+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are three shorter (3.01 Å) and three longer (3.36 Å) Sn–Te bond lengths. In the fifth Sn+3.60+ site, Sn+3.60+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing SnTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (2.99 Å) and three longer (3.42 Å) Sn–Te bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are three shorter (2.92 Å) and three longer (3.31 Å) Ge–Te bond lengths. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent SnTe6 octahedra, corners with three equivalent GeTe6 octahedra, edges with three equivalent SnTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are three shorter (2.91 Å) and three longer (3.32 Å) Ge–Te bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six Te2- atoms to form a mixture of corner and edge-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.02 Å) and three longer (3.34 Å) Sb–Te bond lengths. In the second Sb3- site, Sb3- is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are three shorter (3.10 Å) and three longer (3.18 Å) Sb–Te bond lengths. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Ge4+ atoms to form TeGe6 octahedra that share corners with six TeGe3Sb3 octahedra and edges with twelve TeGe6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the second Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb3- atoms to form a mixture of corner and edge-sharing TeGe3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the third Te2- site, Te2- is bonded to six Sb3- atoms to form TeSb6 octahedra that share corners with three equivalent TeGe3Sb3 octahedra and edges with nine TeSb6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3- atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sn+3.60+ atoms. In the sixth Te2- site, Te2- is bonded to six Sn+3.60+ atoms to form a mixture of corner and edge-sharing TeSn6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the seventh Te2- site, Te2- is bonded to six Sn+3.60+ atoms to form a mixture of corner and edge-sharing TeSn6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the eighth Te2- site, Te2- is bonded to six Sn+3.60+ atoms to form a mixture of corner and edge-sharing TeSn6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. In the ninth Te2- site, Te2- is bonded to three equivalent Sn+3.60+ and three equivalent Ge4+ atoms to form a mixture of corner and edge-sharing TeSn3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. In the tenth Te2- site, Te2- is bonded to six Sn+3.60+ atoms to form a mixture of corner and edge-sharing TeSn6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°.},

  doi          = {10.17188/1662638},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1662638

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on SrCo2(PO4)2 (SG:2) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Na2Co(Si2O5)2 (SG:2) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on SrNi2(PO4)2 (SG:2) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on FeH44C12(N5O8)2 (SG:2) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Li2Mn3(P2O7)2 (SG:2) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Similar Records