Materials Data on LiNb6Cl19 by Materials Project

doi:10.17188/1204418

Title: Materials Data on LiNb6Cl19 by Materials Project

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Abstract

LiNb6Cl19 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one LiNb6Cl19 sheet oriented in the (0, 1, 0) direction. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with four equivalent NbCl6 octahedra. There are four shorter (2.53 Å) and two longer (2.65 Å) Li–Cl bond lengths. There are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share an edgeedge with one LiCl6 octahedra and edges with three NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.41–2.62 Å. In the second Nb3+ site, Nb3+ is bonded to six Cl1- atoms to form a mixture of edge and face-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.41–2.57 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb3+ atoms. In the fourthmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-29985

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; LiNb6Cl19; Cl-Li-Nb

OSTI Identifier:: 1204418

DOI:: https://doi.org/10.17188/1204418

Citation Formats


                    The Materials Project. Materials Data on LiNb6Cl19 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204418.

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                    The Materials Project. Materials Data on LiNb6Cl19 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204418

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                    The Materials Project. 2020.  
"Materials Data on LiNb6Cl19 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204418.  https://www.osti.gov/servlets/purl/1204418. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1204418,

  title        = {Materials Data on LiNb6Cl19 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiNb6Cl19 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one LiNb6Cl19 sheet oriented in the (0, 1, 0) direction. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with four equivalent NbCl6 octahedra. There are four shorter (2.53 Å) and two longer (2.65 Å) Li–Cl bond lengths. There are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share an edgeedge with one LiCl6 octahedra and edges with three NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.41–2.62 Å. In the second Nb3+ site, Nb3+ is bonded to six Cl1- atoms to form a mixture of edge and face-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.41–2.57 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one Nb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Nb3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb3+ atoms.},

  doi          = {10.17188/1204418},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204418

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