Materials Data on LiNb3(Bi2O7)2 by Materials Project

doi:10.17188/1270622

Title: Materials Data on LiNb3(Bi2O7)2 by Materials Project

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Abstract

LiNb3(Bi2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.09 Å) Li–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Nb–O bond distances ranging from 1.90–2.23 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.96 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-559052

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; LiNb3(Bi2O7)2; Bi-Li-Nb-O

OSTI Identifier:: 1270622

DOI:: https://doi.org/10.17188/1270622

Citation Formats


                    The Materials Project. Materials Data on LiNb3(Bi2O7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270622.

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                    The Materials Project. Materials Data on LiNb3(Bi2O7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270622

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                    The Materials Project. 2020.  
"Materials Data on LiNb3(Bi2O7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270622.  https://www.osti.gov/servlets/purl/1270622. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1270622,

  title        = {Materials Data on LiNb3(Bi2O7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiNb3(Bi2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.09 Å) Li–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Nb–O bond distances ranging from 1.90–2.23 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.96 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Bi3+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLiBi3 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Nb5+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom.},

  doi          = {10.17188/1270622},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270622

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