Materials Data on Mo2As3 by Materials Project

doi:10.17188/1266536

Title: Materials Data on Mo2As3 by Materials Project

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Abstract

Mo2As3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six As3- atoms to form a mixture of edge, face, and corner-sharing MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mo–As bond distances ranging from 2.53–2.61 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six As3- atoms to form a mixture of distorted edge, face, and corner-sharing MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mo–As bond distances ranging from 2.55–2.63 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 5-coordinate geometry to four Mo+4.50+ and one As3- atom. The As–As bond length is 3.01 Å. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four Mo+4.50+ atoms. In the third As3- site, As3- is bonded in a 5-coordinate geometry to four Mo+4.50+ and one As3- atom. The As–As bond length is 2.50 Å.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-542454

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; Mo2As3; As-Mo

OSTI Identifier:: 1266536

DOI:: https://doi.org/10.17188/1266536

Citation Formats


                    The Materials Project. Materials Data on Mo2As3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266536.

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                    The Materials Project. Materials Data on Mo2As3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266536

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                    The Materials Project. 2020.  
"Materials Data on Mo2As3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266536.  https://www.osti.gov/servlets/purl/1266536. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1266536,

  title        = {Materials Data on Mo2As3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo2As3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six As3- atoms to form a mixture of edge, face, and corner-sharing MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mo–As bond distances ranging from 2.53–2.61 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded to six As3- atoms to form a mixture of distorted edge, face, and corner-sharing MoAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mo–As bond distances ranging from 2.55–2.63 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 5-coordinate geometry to four Mo+4.50+ and one As3- atom. The As–As bond length is 3.01 Å. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four Mo+4.50+ atoms. In the third As3- site, As3- is bonded in a 5-coordinate geometry to four Mo+4.50+ and one As3- atom. The As–As bond length is 2.50 Å.},

  doi          = {10.17188/1266536},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1266536

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