Materials Data on Lu(NbCl3)6 by Materials Project

doi:10.17188/1203695

Title: Materials Data on Lu(NbCl3)6 by Materials Project

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Abstract

LuNb6Cl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent NbCl5 square pyramids. All Lu–Cl bond lengths are 2.61 Å. Nb+2.50+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one LuCl6 octahedra and corners with four equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.67 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Nb+2.50+ atom.

Publication Date:: 2020-07-23

Other Number(s):: mp-29339

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cl-Lu-Nb; Lu(NbCl3)6; crystal structure

OSTI Identifier:: 1203695

DOI:: https://doi.org/10.17188/1203695

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                    Materials Data on Lu(NbCl3)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203695.

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                    Materials Data on Lu(NbCl3)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203695

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                    2020.  
"Materials Data on Lu(NbCl3)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203695.  https://www.osti.gov/servlets/purl/1203695. Pub date:Thu Jul 23 04:00:00 UTC 2020

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@article{osti_1203695,

  title        = {Materials Data on Lu(NbCl3)6 by Materials Project},

  
  abstractNote = {LuNb6Cl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent NbCl5 square pyramids. All Lu–Cl bond lengths are 2.61 Å. Nb+2.50+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one LuCl6 octahedra and corners with four equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.67 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Nb+2.50+ atom.},

  doi          = {10.17188/1203695},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203695

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