Materials Data on LiBi(PO3)4 by Materials Project

doi:10.17188/1291518

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

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Abstract

LiBi(PO3)4 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 (1.88 Å) and two longer (2.49 Å) Li–O bond lengths. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-759871

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; LiBi(PO3)4; Bi-Li-O-P

OSTI Identifier:: 1291518

DOI:: https://doi.org/10.17188/1291518

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                    The Materials Project. Materials Data on LiBi(PO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291518.

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                    The Materials Project. Materials Data on LiBi(PO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291518

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                    The Materials Project. 2020.  
"Materials Data on LiBi(PO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291518.  https://www.osti.gov/servlets/purl/1291518. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1291518,

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

  author       = {The Materials Project},

  abstractNote = {LiBi(PO3)4 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 (1.88 Å) and two longer (2.49 Å) Li–O bond lengths. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.},

  doi          = {10.17188/1291518},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1291518

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Materials Data on LiBi(PO3)4 by Materials Project

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LiBi(PO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.40 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.48 Å. There are two inequivalent P5+ sites. In the first P5+ site,more »« less
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LiBi(PO3)4 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 is two shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.69 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 1.50–1.62 Å. In the second P5+ site,more »« less
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