Materials Data on NaPO3 by Materials Project

doi:10.17188/1270212

Title: Materials Data on NaPO3 by Materials Project

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Abstract

NaPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO6 octahedra, corners with five PO4 tetrahedra, edges with two equivalent NaO6 octahedra, an edgeedge with one NaO6 pentagonal pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, corners with five PO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Na–O bond distances ranging from 2.30–2.64 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three equivalent NaO6 pentagonal pyramids, corners with two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-558192

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; NaPO3; Na-O-P

OSTI Identifier:: 1270212

DOI:: https://doi.org/10.17188/1270212

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                    The Materials Project. Materials Data on NaPO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270212.

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                    The Materials Project. Materials Data on NaPO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270212

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                    The Materials Project. 2020.  
"Materials Data on NaPO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270212.  https://www.osti.gov/servlets/purl/1270212. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1270212,

  title        = {Materials Data on NaPO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO6 octahedra, corners with five PO4 tetrahedra, edges with two equivalent NaO6 octahedra, an edgeedge with one NaO6 pentagonal pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, corners with five PO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Na–O bond distances ranging from 2.30–2.64 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three equivalent NaO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–74°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms.},

  doi          = {10.17188/1270212},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1270212

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