Materials Data on NaNdPCO7 by Materials Project

doi:10.17188/1297799

Title: Materials Data on NaNdPCO7 by Materials Project

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Abstract

NaNdCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.82 Å. Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.29–3.07 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.29 Å) C–O bond length. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Nd, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one C atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one P atom. In themore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-767688

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; NaNdPCO7; C-Na-Nd-O-P

OSTI Identifier:: 1297799

DOI:: https://doi.org/10.17188/1297799

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                    The Materials Project. Materials Data on NaNdPCO7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1297799.

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                    The Materials Project. Materials Data on NaNdPCO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1297799

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                    The Materials Project. 2020.  
"Materials Data on NaNdPCO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1297799.  https://www.osti.gov/servlets/purl/1297799. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1297799,

  title        = {Materials Data on NaNdPCO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaNdCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.82 Å. Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.29–3.07 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.29 Å) C–O bond length. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Nd, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one C atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Nd, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, two equivalent Nd, and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Na, one Nd, and one P atom.},

  doi          = {10.17188/1297799},

  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/10.17188/1297799

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