Materials Data on Na2PSe3 by Materials Project

doi:10.17188/1272847

Title: Materials Data on Na2PSe3 by Materials Project

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Abstract

Na2PSe3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Na–Se bond distances ranging from 3.06–3.23 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.14–3.22 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one P4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-567228

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; Na2PSe3; Na-P-Se

OSTI Identifier:: 1272847

DOI:: https://doi.org/10.17188/1272847

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                    The Materials Project. Materials Data on Na2PSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272847.

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                    The Materials Project. Materials Data on Na2PSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272847

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                    The Materials Project. 2020.  
"Materials Data on Na2PSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272847.  https://www.osti.gov/servlets/purl/1272847. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1272847,

  title        = {Materials Data on Na2PSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2PSe3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Na–Se bond distances ranging from 3.06–3.23 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.14–3.22 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one P4+ atom.},

  doi          = {10.17188/1272847},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1272847

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