Materials Data on Li3Nb4SnO12 by Materials Project

doi:10.17188/1288977

Title: Materials Data on Li3Nb4SnO12 by Materials Project

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Abstract

Li3Nb4SnO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.42 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.40 Å. There are four inequivalent Nb+4.25+ sites. In the first Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. In the second Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Nb–O bond distances ranging from 1.97–2.12 Å. In the third Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to formmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-753319

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; Li3Nb4SnO12; Li-Nb-O-Sn

OSTI Identifier:: 1288977

DOI:: https://doi.org/10.17188/1288977

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                    The Materials Project. Materials Data on Li3Nb4SnO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288977.

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                    The Materials Project. Materials Data on Li3Nb4SnO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288977

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                    The Materials Project. 2020.  
"Materials Data on Li3Nb4SnO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288977.  https://www.osti.gov/servlets/purl/1288977. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1288977,

  title        = {Materials Data on Li3Nb4SnO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3Nb4SnO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.42 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.40 Å. There are four inequivalent Nb+4.25+ sites. In the first Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. In the second Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Nb–O bond distances ranging from 1.97–2.12 Å. In the third Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Nb–O bond distances ranging from 1.93–2.20 Å. In the fourth Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Nb–O bond distances ranging from 1.91–2.20 Å. Sn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.31–2.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb+4.25+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb+4.25+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, two Nb+4.25+, and one Sn4+ atom to form distorted corner-sharing OLiNb2Sn tetrahedra. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.25+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.25+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb+4.25+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two Nb+4.25+, and one Sn4+ atom to form distorted corner-sharing OLiNb2Sn tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb+4.25+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.25+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb+4.25+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.25+ atoms.},

  doi          = {10.17188/1288977},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1288977

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