Materials Data on LiP5 by Materials Project

doi:10.17188/1206374

Title: Materials Data on LiP5 by Materials Project

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Abstract

LiP5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to six P+0.20- atoms to form distorted LiP6 pentagonal pyramids that share corners with two equivalent LiP6 pentagonal pyramids and corners with twelve PLiP3 tetrahedra. There are a spread of Li–P bond distances ranging from 2.57–2.90 Å. There are five inequivalent P+0.20- sites. In the first P+0.20- site, P+0.20- is bonded to one Li1+ and three P+0.20- atoms to form distorted PLiP3 tetrahedra that share corners with three equivalent LiP6 pentagonal pyramids and corners with ten PLiP3 tetrahedra. There are one shorter (2.26 Å) and two longer (2.27 Å) P–P bond lengths. In the second P+0.20- site, P+0.20- is bonded to one Li1+ and three P+0.20- atoms to form distorted PLiP3 tetrahedra that share corners with three equivalent LiP6 pentagonal pyramids and corners with seven PLiP3 tetrahedra. The P–P bond length is 2.25 Å. In the third P+0.20- site, P+0.20- is bonded to two equivalent Li1+ and two P+0.20- atoms to form distorted PLi2P2 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with nine PLiP3 tetrahedra, and an edgeedge with one PLiP3 tetrahedra. There are one shorter (2.20 Å) and one longermore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-32760

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; LiP5; Li-P

OSTI Identifier:: 1206374

DOI:: https://doi.org/10.17188/1206374

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                    The Materials Project. Materials Data on LiP5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206374.

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                    The Materials Project. Materials Data on LiP5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206374

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                    The Materials Project. 2020.  
"Materials Data on LiP5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206374.  https://www.osti.gov/servlets/purl/1206374. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1206374,

  title        = {Materials Data on LiP5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiP5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to six P+0.20- atoms to form distorted LiP6 pentagonal pyramids that share corners with two equivalent LiP6 pentagonal pyramids and corners with twelve PLiP3 tetrahedra. There are a spread of Li–P bond distances ranging from 2.57–2.90 Å. There are five inequivalent P+0.20- sites. In the first P+0.20- site, P+0.20- is bonded to one Li1+ and three P+0.20- atoms to form distorted PLiP3 tetrahedra that share corners with three equivalent LiP6 pentagonal pyramids and corners with ten PLiP3 tetrahedra. There are one shorter (2.26 Å) and two longer (2.27 Å) P–P bond lengths. In the second P+0.20- site, P+0.20- is bonded to one Li1+ and three P+0.20- atoms to form distorted PLiP3 tetrahedra that share corners with three equivalent LiP6 pentagonal pyramids and corners with seven PLiP3 tetrahedra. The P–P bond length is 2.25 Å. In the third P+0.20- site, P+0.20- is bonded to two equivalent Li1+ and two P+0.20- atoms to form distorted PLi2P2 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with nine PLiP3 tetrahedra, and an edgeedge with one PLiP3 tetrahedra. There are one shorter (2.20 Å) and one longer (2.21 Å) P–P bond lengths. In the fourth P+0.20- site, P+0.20- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three P+0.20- atoms. The P–P bond length is 2.25 Å. In the fifth P+0.20- site, P+0.20- is bonded to one Li1+ and three P+0.20- atoms to form PLiP3 tetrahedra that share corners with four equivalent LiP6 pentagonal pyramids, corners with six PLiP3 tetrahedra, and an edgeedge with one PLi2P2 tetrahedra.},

  doi          = {10.17188/1206374},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1206374

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