Materials Data on NaPr(SeO5)2 by Materials Project

doi:10.17188/1731508

Title: Materials Data on NaPr(SeO5)2 by Materials Project

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Abstract

NaPr(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.85 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, one Pr, and one Se atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Pr, and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Pr, and one Se atom. In the fourth O site, O is bonded in a distortedmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1210478

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; NaPr(SeO5)2; Na-O-Pr-Se

OSTI Identifier:: 1731508

DOI:: https://doi.org/10.17188/1731508

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                    The Materials Project. Materials Data on NaPr(SeO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1731508.

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                    The Materials Project. Materials Data on NaPr(SeO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1731508

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                    The Materials Project. 2020.  
"Materials Data on NaPr(SeO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1731508.  https://www.osti.gov/servlets/purl/1731508. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1731508,

  title        = {Materials Data on NaPr(SeO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaPr(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.85 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, one Pr, and one Se atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Pr, and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Pr, and one Se atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one Pr atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Pr, and one Se atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Pr, and one Se atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Pr, and one Se atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Pr atom.},

  doi          = {10.17188/1731508},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1731508

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