Materials Data on AgMo12PbS16 by Materials Project

doi:10.17188/1710375

Title: Materials Data on AgMo12PbS16 by Materials Project

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Abstract

Mo12AgPbS16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo+2.42+ sites. In the first Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.51 Å. In the second Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.52 Å. Ag1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.61 Å) and six longer (3.20 Å) Ag–S bond lengths. Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.72 Å) and six longer (3.16 Å) Pb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.42+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.42+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to fourmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1229112

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; AgMo12PbS16; Ag-Mo-Pb-S

OSTI Identifier:: 1710375

DOI:: https://doi.org/10.17188/1710375

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                    The Materials Project. Materials Data on AgMo12PbS16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1710375.

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                    The Materials Project. Materials Data on AgMo12PbS16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1710375

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                    The Materials Project. 2020.  
"Materials Data on AgMo12PbS16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1710375.  https://www.osti.gov/servlets/purl/1710375. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1710375,

  title        = {Materials Data on AgMo12PbS16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo12AgPbS16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo+2.42+ sites. In the first Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.51 Å. In the second Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.52 Å. Ag1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.61 Å) and six longer (3.20 Å) Ag–S bond lengths. Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.72 Å) and six longer (3.16 Å) Pb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.42+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.42+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Pb2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Ag1+ atom.},

  doi          = {10.17188/1710375},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1710375

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