Materials Data on Na3As7 by Materials Project

doi:10.17188/1204645

Title: Materials Data on Na3As7 by Materials Project

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Abstract

Na3As7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As+0.43- atoms. There are a spread of Na–As bond distances ranging from 2.98–3.42 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As+0.43- atoms. There are a spread of Na–As bond distances ranging from 2.96–3.30 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six As+0.43- atoms. There are a spread of Na–As bond distances ranging from 3.02–3.48 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six As+0.43- atoms. There are a spread of Na–As bond distances ranging from 2.98–3.40 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight As+0.43- atoms. There are a spread of Na–As bond distances ranging from 3.00–3.56 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six As+0.43- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.48 Å. There are fourteen inequivalent As+0.43- sites. In the first As+0.43- site, As+0.43- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 18 00:00:00 EDT 2017

Other Number(s):: mp-30233

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; Na3As7; As-Na

OSTI Identifier:: 1204645

DOI:: https://doi.org/10.17188/1204645

Citation Formats


                    The Materials Project. Materials Data on Na3As7 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1204645.

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                    The Materials Project. Materials Data on Na3As7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204645

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                    The Materials Project. 2017.  
"Materials Data on Na3As7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204645.  https://www.osti.gov/servlets/purl/1204645. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1204645,

  title        = {Materials Data on Na3As7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3As7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As+0.43- atoms. There are a spread of Na–As bond distances ranging from 2.98–3.42 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As+0.43- atoms. There are a spread of Na–As bond distances ranging from 2.96–3.30 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six As+0.43- atoms. There are a spread of Na–As bond distances ranging from 3.02–3.48 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six As+0.43- atoms. There are a spread of Na–As bond distances ranging from 2.98–3.40 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight As+0.43- atoms. There are a spread of Na–As bond distances ranging from 3.00–3.56 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six As+0.43- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.48 Å. There are fourteen inequivalent As+0.43- sites. In the first As+0.43- site, As+0.43- is bonded to one Na1+ and three As+0.43- atoms to form distorted corner-sharing AsNaAs3 tetrahedra. There are a spread of As–As bond distances ranging from 2.40–2.54 Å. In the second As+0.43- site, As+0.43- is bonded in a 1-coordinate geometry to one Na1+ and three As+0.43- atoms. There are one shorter (2.40 Å) and two longer (2.53 Å) As–As bond lengths. In the third As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to three Na1+ and three As+0.43- atoms. There are one shorter (2.41 Å) and one longer (2.54 Å) As–As bond lengths. In the fourth As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two Na1+ and three As+0.43- atoms. There are one shorter (2.40 Å) and one longer (2.55 Å) As–As bond lengths. In the fifth As+0.43- site, As+0.43- is bonded in a 1-coordinate geometry to two Na1+ and three As+0.43- atoms. The As–As bond length is 2.41 Å. In the sixth As+0.43- site, As+0.43- is bonded in a 1-coordinate geometry to two Na1+ and three As+0.43- atoms. The As–As bond length is 2.40 Å. In the seventh As+0.43- site, As+0.43- is bonded in a distorted trigonal bipyramidal geometry to three Na1+ and two As+0.43- atoms. The As–As bond length is 2.43 Å. In the eighth As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two Na1+ and three As+0.43- atoms. There are a spread of As–As bond distances ranging from 2.44–2.46 Å. In the ninth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to four Na1+ and two As+0.43- atoms. The As–As bond length is 2.46 Å. In the tenth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to four Na1+ and two As+0.43- atoms. The As–As bond length is 2.46 Å. In the eleventh As+0.43- site, As+0.43- is bonded to three Na1+ and two As+0.43- atoms to form distorted corner-sharing AsNa3As2 trigonal bipyramids. In the twelfth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to four Na1+ and two As+0.43- atoms. In the thirteenth As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to three Na1+ and two As+0.43- atoms. In the fourteenth As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two Na1+ and three As+0.43- atoms.},

  doi          = {10.17188/1204645},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 18 00:00:00 EDT 2017},

  month        = {Tue Jul 18 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1204645

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