Materials Data on Na5Ca4P4O16F by Materials Project

doi:10.17188/1269237

Title: Materials Data on Na5Ca4P4O16F by Materials Project

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Abstract

Na5Ca4(PO4)4F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.91 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.62 Å) and four longer (2.92 Å) Na–O bond lengths. Both Na–F bond lengths are 2.74 Å. Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. The Ca–F bond length is 2.48 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Na1+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Ca2+, and one P5+ atom. In the third O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-556228

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; Na5Ca4P4O16F; Ca-F-Na-O-P

OSTI Identifier:: 1269237

DOI:: https://doi.org/10.17188/1269237

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                    The Materials Project. Materials Data on Na5Ca4P4O16F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269237.

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                    The Materials Project. Materials Data on Na5Ca4P4O16F by Materials Project.  United States.  doi:https://doi.org/10.17188/1269237

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                    The Materials Project. 2020.  
"Materials Data on Na5Ca4P4O16F by Materials Project".  United States.  doi:https://doi.org/10.17188/1269237.  https://www.osti.gov/servlets/purl/1269237. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1269237,

  title        = {Materials Data on Na5Ca4P4O16F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na5Ca4(PO4)4F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.91 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.62 Å) and four longer (2.92 Å) Na–O bond lengths. Both Na–F bond lengths are 2.74 Å. Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. The Ca–F bond length is 2.48 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Na1+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Ca2+, and one P5+ atom. F1- is bonded to two equivalent Na1+ and four equivalent Ca2+ atoms to form distorted corner-sharing FNa2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1269237},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269237

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