Materials Data on Na3BP2 by Materials Project

doi:10.17188/1203717

Title: Materials Data on Na3BP2 by Materials Project

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Abstract

Na3BP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.82–2.89 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four P3- atoms. There are a spread of Na–P bond distances ranging from 2.99–3.19 Å. In the third Na1+ site, Na1+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing NaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.94–3.18 Å. B3+ is bonded in a linear geometry to two P3- atoms. Both B–P bond lengths are 1.78 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to six Na1+ and one B3+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to six Na1+ and one B3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-29370

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; Na3BP2; B-Na-P

OSTI Identifier:: 1203717

DOI:: https://doi.org/10.17188/1203717

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                    The Materials Project. Materials Data on Na3BP2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203717.

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                    The Materials Project. Materials Data on Na3BP2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203717

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                    The Materials Project. 2020.  
"Materials Data on Na3BP2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203717.  https://www.osti.gov/servlets/purl/1203717. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1203717,

  title        = {Materials Data on Na3BP2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3BP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.82–2.89 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four P3- atoms. There are a spread of Na–P bond distances ranging from 2.99–3.19 Å. In the third Na1+ site, Na1+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing NaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.94–3.18 Å. B3+ is bonded in a linear geometry to two P3- atoms. Both B–P bond lengths are 1.78 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to six Na1+ and one B3+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to six Na1+ and one B3+ atom.},

  doi          = {10.17188/1203717},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203717

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