Materials Data on CsLu(NbCl3)6 by Materials Project

doi:10.17188/1276001

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

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Abstract

CsLuNb6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are six shorter (3.90 Å) and six longer (3.91 Å) Cs–Cl bond lengths. 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 2.63 Å. Nb+2.33+ 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 43°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.75 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Lu3+, and one Nb+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-570921

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; CsLu(NbCl3)6; Cl-Cs-Lu-Nb

OSTI Identifier:: 1276001

DOI:: https://doi.org/10.17188/1276001

Citation Formats


                    The Materials Project. Materials Data on CsLu(NbCl3)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276001.

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                    The Materials Project. Materials Data on CsLu(NbCl3)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276001

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                    The Materials Project. 2020.  
"Materials Data on CsLu(NbCl3)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276001.  https://www.osti.gov/servlets/purl/1276001. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1276001,

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

  author       = {The Materials Project},

  abstractNote = {CsLuNb6Cl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are six shorter (3.90 Å) and six longer (3.91 Å) Cs–Cl bond lengths. 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 2.63 Å. Nb+2.33+ 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 43°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.75 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Lu3+, and one Nb+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.},

  doi          = {10.17188/1276001},

  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/10.17188/1276001

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