Materials Data on LiSnPO4 by Materials Project

doi:10.17188/1201226

Title: Materials Data on LiSnPO4 by Materials Project

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Abstract

LiSnPO4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.13 Å. Sn2+ is bonded to five O2- atoms to form distorted SnO5 square pyramids that share corners with three equivalent LiO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two equivalent SnO5 square pyramids. There are a spread of Sn–O bond distances ranging from 2.23–2.69 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SnO5 square pyramids and corners with six equivalent LiO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent SnO5 square pyramids and corners with three equivalent LiO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.57 Å) P–O bond length.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-26725

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; LiSnPO4; Li-O-P-Sn

OSTI Identifier:: 1201226

DOI:: https://doi.org/10.17188/1201226

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                    The Materials Project. Materials Data on LiSnPO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201226.

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                    The Materials Project. Materials Data on LiSnPO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201226

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                    The Materials Project. 2020.  
"Materials Data on LiSnPO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201226.  https://www.osti.gov/servlets/purl/1201226. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1201226,

  title        = {Materials Data on LiSnPO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiSnPO4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.13 Å. Sn2+ is bonded to five O2- atoms to form distorted SnO5 square pyramids that share corners with three equivalent LiO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two equivalent SnO5 square pyramids. There are a spread of Sn–O bond distances ranging from 2.23–2.69 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SnO5 square pyramids and corners with six equivalent LiO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent SnO5 square pyramids and corners with three equivalent LiO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent SnO5 square pyramids and corners with three equivalent LiO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sn2+ and one P5+ atom.},

  doi          = {10.17188/1201226},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1201226

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LiSnPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.15 Å. Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.22–2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are fourmore »« less
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