Materials Data on Na5Nd4Si4O16F by Materials Project

doi:10.17188/1705686

Title: Materials Data on Na5Nd4Si4O16F by Materials Project

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Abstract

Na5Nd4Si4O16F 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 2.47–2.90 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 (2.68 Å) and four longer (2.91 Å) Na–O bond lengths. Both Na–F bond lengths are 2.76 Å. Nd3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Nd–O bond distances ranging from 2.37–2.66 Å. The Nd–F bond length is 2.63 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Nd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Nd3+, and one Si4+ atom. In the third O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1192521

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; Na5Nd4Si4O16F; F-Na-Nd-O-Si

OSTI Identifier:: 1705686

DOI:: https://doi.org/10.17188/1705686

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                    The Materials Project. Materials Data on Na5Nd4Si4O16F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705686.

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                    The Materials Project. Materials Data on Na5Nd4Si4O16F by Materials Project.  United States.  doi:https://doi.org/10.17188/1705686

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                    The Materials Project. 2020.  
"Materials Data on Na5Nd4Si4O16F by Materials Project".  United States.  doi:https://doi.org/10.17188/1705686.  https://www.osti.gov/servlets/purl/1705686. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1705686,

  title        = {Materials Data on Na5Nd4Si4O16F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na5Nd4Si4O16F 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 2.47–2.90 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 (2.68 Å) and four longer (2.91 Å) Na–O bond lengths. Both Na–F bond lengths are 2.76 Å. Nd3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Nd–O bond distances ranging from 2.37–2.66 Å. The Nd–F bond length is 2.63 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Nd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Nd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+, one Nd3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Nd3+, and one Si4+ atom. F1- is bonded to two equivalent Na1+ and four equivalent Nd3+ atoms to form distorted corner-sharing FNa2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1705686},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1705686

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