Materials Data on Li2Bi3P9O28 by Materials Project

doi:10.17188/1291471

Title: Materials Data on Li2Bi3P9O28 by Materials Project

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Abstract

Li2Bi3P9O28 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.40 Å. In the second Bi3+ site, 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 2.20–2.55 Å. There are five 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 PO6 octahedra, corners with two equivalent BiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–64°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BiO6 octahedra and amore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-759696

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; Li2Bi3P9O28; Bi-Li-O-P

OSTI Identifier:: 1291471

DOI:: https://doi.org/10.17188/1291471

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                    The Materials Project. Materials Data on Li2Bi3P9O28 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291471.

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                    The Materials Project. Materials Data on Li2Bi3P9O28 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291471

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                    The Materials Project. 2020.  
"Materials Data on Li2Bi3P9O28 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291471.  https://www.osti.gov/servlets/purl/1291471. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1291471,

  title        = {Materials Data on Li2Bi3P9O28 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2Bi3P9O28 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.40 Å. In the second Bi3+ site, 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 2.20–2.55 Å. There are five 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 PO6 octahedra, corners with two equivalent BiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–64°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–55°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO6 octahedra, corners with two BiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO6 octahedra, corners with two BiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifth P5+ site, P5+ is bonded to six O2- atoms to form corner-sharing PO6 octahedra. There are a spread of P–O bond distances ranging from 1.70–1.73 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.},

  doi          = {10.17188/1291471},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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