Materials Data on AgMo6Br13 by Materials Project

doi:10.17188/1283652

Title: Materials Data on AgMo6Br13 by Materials Project

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Abstract

Mo6AgBr13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.61–2.75 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one AgBr4 trigonal pyramid and edges with four MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.64 Å. In the third Mo2+ site, Mo2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.60–2.76 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one AgBr4 trigonal pyramid and edges with four MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.59–2.64 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner withmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-680482

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; AgMo6Br13; Ag-Br-Mo

OSTI Identifier:: 1283652

DOI:: https://doi.org/10.17188/1283652

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                    The Materials Project. Materials Data on AgMo6Br13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283652.

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                    The Materials Project. Materials Data on AgMo6Br13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283652

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                    The Materials Project. 2020.  
"Materials Data on AgMo6Br13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283652.  https://www.osti.gov/servlets/purl/1283652. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1283652,

  title        = {Materials Data on AgMo6Br13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo6AgBr13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.61–2.75 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one AgBr4 trigonal pyramid and edges with four MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.64 Å. In the third Mo2+ site, Mo2+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.60–2.76 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one AgBr4 trigonal pyramid and edges with four MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.59–2.64 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one AgBr4 trigonal pyramid and edges with four MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.61–2.64 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one AgBr4 trigonal pyramid and edges with four MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.60–2.65 Å. Ag1+ is bonded to four Br1- atoms to form distorted AgBr4 trigonal pyramids that share corners with four MoBr5 square pyramids. There are a spread of Ag–Br bond distances ranging from 2.69–2.91 Å. There are thirteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the sixth Br1- site, Br1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the seventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the tenth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two Mo2+ atoms. In the eleventh Br1- site, Br1- is bonded in a bent 150 degrees geometry to one Mo2+ and one Ag1+ atom. In the twelfth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Ag1+ atom. In the thirteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo2+ atoms.},

  doi          = {10.17188/1283652},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1283652

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