Materials Data on Rb2(NbCl3)3 by Materials Project

doi:10.17188/1199131

Title: Materials Data on Rb2(NbCl3)3 by Materials Project

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Abstract

Rb2(NbCl3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.22–3.70 Å. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.48–2.60 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.65 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent Rb1+ and one Nb+2.33+ atom to form a mixture of distorted edge and corner-sharing ClRb3Nb tetrahedra. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometry to two equivalent Rb1+ and one Nb+2.33+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded inmore »« less

Publication Date:: Sat Jul 18 04:00:00 UTC 2020

Other Number(s):: mp-22976

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-Nb-Rb; Rb2(NbCl3)3; crystal structure

OSTI Identifier:: 1199131

DOI:: https://doi.org/10.17188/1199131

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                    Materials Data on Rb2(NbCl3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199131.

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                    Materials Data on Rb2(NbCl3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199131

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                    2020.  
"Materials Data on Rb2(NbCl3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199131.  https://www.osti.gov/servlets/purl/1199131. Pub date:Sat Jul 18 04:00:00 UTC 2020

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@article{osti_1199131,

  title        = {Materials Data on Rb2(NbCl3)3 by Materials Project},

  
  abstractNote = {Rb2(NbCl3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.22–3.70 Å. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.48–2.60 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.65 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent Rb1+ and one Nb+2.33+ atom to form a mixture of distorted edge and corner-sharing ClRb3Nb tetrahedra. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometry to two equivalent Rb1+ and one Nb+2.33+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms.},

  doi          = {10.17188/1199131},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 04:00:00 UTC 2020},

  month        = {Sat Jul 18 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1199131

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