Materials Data on LiNb3InCl9 by Materials Project

doi:10.17188/1275950

Title: Materials Data on LiNb3InCl9 by Materials Project

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Abstract

LiNb3InCl9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one LiNb3InCl9 cluster. Li1+ is bonded in a 1-coordinate geometry to three Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.13–2.93 Å. There are three inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded in a 3-coordinate geometry to four Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.03–2.62 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded in a 2-coordinate geometry to one Nb+2.33+ and three Cl1- atoms. The Nb–Nb bond length is 1.85 Å. There are a spread of Nb–Cl bond distances ranging from 2.14–2.42 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded in a 1-coordinate geometry to one Nb+2.33+ and three Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 1.92–2.44 Å. In1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (2.28 Å) and one longer (2.76 Å) In–Cl bond lengths. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb+2.33+ atom. In the second Cl1- site, Cl1- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2014-03-04

Other Number(s):: mp-570869

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; LiNb3InCl9; Cl-In-Li-Nb

OSTI Identifier:: 1275950

DOI:: https://doi.org/10.17188/1275950

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                    The Materials Project. Materials Data on LiNb3InCl9 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1275950.

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                    The Materials Project. Materials Data on LiNb3InCl9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275950

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                    The Materials Project. 2014.  
"Materials Data on LiNb3InCl9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275950.  https://www.osti.gov/servlets/purl/1275950. Pub date:Tue Mar 04 00:00:00 EST 2014

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@article{osti_1275950,

  title        = {Materials Data on LiNb3InCl9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiNb3InCl9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one LiNb3InCl9 cluster. Li1+ is bonded in a 1-coordinate geometry to three Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.13–2.93 Å. There are three inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded in a 3-coordinate geometry to four Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.03–2.62 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded in a 2-coordinate geometry to one Nb+2.33+ and three Cl1- atoms. The Nb–Nb bond length is 1.85 Å. There are a spread of Nb–Cl bond distances ranging from 2.14–2.42 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded in a 1-coordinate geometry to one Nb+2.33+ and three Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 1.92–2.44 Å. In1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (2.28 Å) and one longer (2.76 Å) In–Cl bond lengths. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb+2.33+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Li1+, one Nb+2.33+, and one Cl1- atom. The Cl–Cl bond length is 2.06 Å. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Li1+ and one In1+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Li1+, two Nb+2.33+, and two Cl1- atoms. The Cl–Cl bond length is 2.04 Å. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb+2.33+ and one Cl1- atom. In the ninth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Nb+2.33+ and one In1+ atom.},

  doi          = {10.17188/1275950},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {3}

}

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DOI: https://doi.org/10.17188/1275950

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