Materials Data on SrPb3S4 by Materials Project

doi:10.17188/1751825

Title: Materials Data on SrPb3S4 by Materials Project

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Abstract

SrPb3S4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent S2- atoms to form SrS6 octahedra that share corners with six equivalent PbS6 octahedra, edges with six equivalent SrS6 octahedra, and edges with six equivalent PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 3.01 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with three equivalent SrS6 octahedra, corners with three equivalent PbS6 octahedra, edges with three equivalent SrS6 octahedra, and edges with nine PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.02 Å) and three longer (3.03 Å) Pb–S bond lengths. In the second Pb2+ site, Pb2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–S bond lengths are 3.02 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedralmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1218031

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; SrPb3S4; Pb-S-Sr

OSTI Identifier:: 1751825

DOI:: https://doi.org/10.17188/1751825

Citation Formats


                    The Materials Project. Materials Data on SrPb3S4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751825.

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                    The Materials Project. Materials Data on SrPb3S4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751825

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                    The Materials Project. 2020.  
"Materials Data on SrPb3S4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751825.  https://www.osti.gov/servlets/purl/1751825. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1751825,

  title        = {Materials Data on SrPb3S4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrPb3S4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent S2- atoms to form SrS6 octahedra that share corners with six equivalent PbS6 octahedra, edges with six equivalent SrS6 octahedra, and edges with six equivalent PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 3.01 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with three equivalent SrS6 octahedra, corners with three equivalent PbS6 octahedra, edges with three equivalent SrS6 octahedra, and edges with nine PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.02 Å) and three longer (3.03 Å) Pb–S bond lengths. In the second Pb2+ site, Pb2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–S bond lengths are 3.02 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to three equivalent Sr2+ and three equivalent Pb2+ atoms to form a mixture of edge and corner-sharing SSr3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1751825},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1751825

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