Materials Data on LiZnPH2O5 by Materials Project

doi:10.17188/1200152

Title: Materials Data on LiZnPH2O5 by Materials Project

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Abstract

LiZnPH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.99 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry tomore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-24585

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; LiZnPH2O5; H-Li-O-P-Zn

OSTI Identifier:: 1200152

DOI:: https://doi.org/10.17188/1200152

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                    The Materials Project. Materials Data on LiZnPH2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200152.

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                    The Materials Project. Materials Data on LiZnPH2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200152

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                    The Materials Project. 2020.  
"Materials Data on LiZnPH2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200152.  https://www.osti.gov/servlets/purl/1200152. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1200152,

  title        = {Materials Data on LiZnPH2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiZnPH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.99 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one P5+ atom.},

  doi          = {10.17188/1200152},

  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/10.17188/1200152

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