Materials Data on Na2YPCO7 by Materials Project

doi:10.17188/1297619

Title: Materials Data on Na2YPCO7 by Materials Project

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Abstract

Na2YCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.70 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.38 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Y3+, and one C4+ atom to form distorted corner-sharing ONa2YC trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Y3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, and one P5+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-767462

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; Na2YPCO7; C-Na-O-P-Y

OSTI Identifier:: 1297619

DOI:: https://doi.org/10.17188/1297619

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                    The Materials Project. Materials Data on Na2YPCO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1297619.

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                    The Materials Project. Materials Data on Na2YPCO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1297619

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                    The Materials Project. 2020.  
"Materials Data on Na2YPCO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1297619.  https://www.osti.gov/servlets/purl/1297619. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1297619,

  title        = {Materials Data on Na2YPCO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2YCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.70 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.38 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Y3+, and one C4+ atom to form distorted corner-sharing ONa2YC trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Y3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Y3+, and one P5+ atom to form distorted corner-sharing ONa2YP tetrahedra.},

  doi          = {10.17188/1297619},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1297619

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