Materials Data on LiNbZnO4 by Materials Project

doi:10.17188/1192858

Title: Materials Data on LiNbZnO4 by Materials Project

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Abstract

LiZnNbO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.99 Å) and two longer (2.00 Å) Zn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OLiNb2Zn trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+,more »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-18037

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; LiNbZnO4; Li-Nb-O-Zn

OSTI Identifier:: 1192858

DOI:: https://doi.org/10.17188/1192858

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                    The Materials Project. Materials Data on LiNbZnO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192858.

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                    The Materials Project. Materials Data on LiNbZnO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192858

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                    The Materials Project. 2020.  
"Materials Data on LiNbZnO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192858.  https://www.osti.gov/servlets/purl/1192858. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1192858,

  title        = {Materials Data on LiNbZnO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiZnNbO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.99 Å) and two longer (2.00 Å) Zn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OLiNb2Zn trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OLi2NbZn trigonal pyramids.},

  doi          = {10.17188/1192858},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192858

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