Materials Data on LiTb(PO3)4 by Materials Project

doi:10.17188/1192963

Title: Materials Data on LiTb(PO3)4 by Materials Project

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Abstract

LiTbP4O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.02 Å) Li–O bond lengths. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.57 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Tb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distortedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-18194

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; LiTb(PO3)4; Li-O-P-Tb

OSTI Identifier:: 1192963

DOI:: https://doi.org/10.17188/1192963

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                    The Materials Project. Materials Data on LiTb(PO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192963.

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                    The Materials Project. Materials Data on LiTb(PO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192963

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                    The Materials Project. 2020.  
"Materials Data on LiTb(PO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192963.  https://www.osti.gov/servlets/purl/1192963. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1192963,

  title        = {Materials Data on LiTb(PO3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiTbP4O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.02 Å) Li–O bond lengths. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.57 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Tb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Tb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.},

  doi          = {10.17188/1192963},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1192963

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