Materials Data on NaLi2PO4 by Materials Project

doi:10.17188/1270131

Title: Materials Data on NaLi2PO4 by Materials Project

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Abstract

NaLi2PO4 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Pnma 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 2.30–2.82 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. All P–O bond lengths are 1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Li1+, and one P5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Li1+, and one P5+ atom to form distorted corner-sharing ONaLi2P trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Li1+, and one P5+ atom.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-558045

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; NaLi2PO4; Li-Na-O-P

OSTI Identifier:: 1270131

DOI:: https://doi.org/10.17188/1270131

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                    The Materials Project. Materials Data on NaLi2PO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270131.

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                    The Materials Project. Materials Data on NaLi2PO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270131

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                    The Materials Project. 2020.  
"Materials Data on NaLi2PO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270131.  https://www.osti.gov/servlets/purl/1270131. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1270131,

  title        = {Materials Data on NaLi2PO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaLi2PO4 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Pnma 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 2.30–2.82 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. All P–O bond lengths are 1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Li1+, and one P5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Li1+, and one P5+ atom to form distorted corner-sharing ONaLi2P trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Li1+, and one P5+ atom.},

  doi          = {10.17188/1270131},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270131

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