Materials Data on Li3V5O10 by Materials Project

doi:10.17188/1297858

Title: Materials Data on Li3V5O10 by Materials Project

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Abstract

Li3V5O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with two LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.16–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.14–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.16–2.20 Å. There are three inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six O2- atoms to formmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-767752

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; Li3V5O10; Li-O-V

OSTI Identifier:: 1297858

DOI:: https://doi.org/10.17188/1297858

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                    The Materials Project. Materials Data on Li3V5O10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1297858.

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                    The Materials Project. Materials Data on Li3V5O10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1297858

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                    The Materials Project. 2020.  
"Materials Data on Li3V5O10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1297858.  https://www.osti.gov/servlets/purl/1297858. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1297858,

  title        = {Materials Data on Li3V5O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3V5O10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with two LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.16–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.14–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.16–2.20 Å. There are three inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the second V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of V–O bond distances ranging from 1.98–2.05 Å. In the third V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of V–O bond distances ranging from 1.90–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.40+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three V+3.40+ atoms to form a mixture of corner and edge-sharing OLi2V3 square pyramids.},

  doi          = {10.17188/1297858},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1297858

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