Materials Data on LiCr10O15 by Materials Project

doi:10.17188/1300009

Title: Materials Data on LiCr10O15 by Materials Project

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Abstract

LiCr10O15 is Ilmenite-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.60 Å. There are three inequivalent Cr+2.90+ sites. In the first Cr+2.90+ site, Cr+2.90+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Cr–O bond distances ranging from 2.02–2.32 Å. In the second Cr+2.90+ site, Cr+2.90+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–51°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. In the third Cr+2.90+ site, Cr+2.90+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Cr–O bond distances ranging from 1.96–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Cr+2.90+ atoms to form distorted OLiCr3 tetrahedra that share a cornercorner withmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-770681

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; LiCr10O15; Cr-Li-O

OSTI Identifier:: 1300009

DOI:: https://doi.org/10.17188/1300009

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                    The Materials Project. Materials Data on LiCr10O15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300009.

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                    The Materials Project. Materials Data on LiCr10O15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300009

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                    The Materials Project. 2020.  
"Materials Data on LiCr10O15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300009.  https://www.osti.gov/servlets/purl/1300009. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1300009,

  title        = {Materials Data on LiCr10O15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiCr10O15 is Ilmenite-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.60 Å. There are three inequivalent Cr+2.90+ sites. In the first Cr+2.90+ site, Cr+2.90+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Cr–O bond distances ranging from 2.02–2.32 Å. In the second Cr+2.90+ site, Cr+2.90+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–51°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. In the third Cr+2.90+ site, Cr+2.90+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Cr–O bond distances ranging from 1.96–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Cr+2.90+ atoms to form distorted OLiCr3 tetrahedra that share a cornercorner with one OCr6 octahedra, a cornercorner with one OLiCr3 tetrahedra, corners with four equivalent OCr4 trigonal pyramids, and an edgeedge with one OCr6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr+2.90+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cr+2.90+ atoms. In the fourth O2- site, O2- is bonded to four Cr+2.90+ atoms to form OCr4 trigonal pyramids that share corners with two equivalent OLiCr3 tetrahedra, a cornercorner with one OCr4 trigonal pyramid, an edgeedge with one OCr6 octahedra, and an edgeedge with one OCr4 trigonal pyramid. In the fifth O2- site, O2- is bonded in a see-saw-like geometry to four Cr+2.90+ atoms. In the sixth O2- site, O2- is bonded to six Cr+2.90+ atoms to form OCr6 octahedra that share corners with two equivalent OLiCr3 tetrahedra, edges with two equivalent OLiCr3 tetrahedra, and edges with four equivalent OCr4 trigonal pyramids.},

  doi          = {10.17188/1300009},

  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/10.17188/1300009

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