Materials Data on Cs2Nb6PbCl18 by Materials Project

doi:10.17188/1275110

Title: Materials Data on Cs2Nb6PbCl18 by Materials Project

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Abstract

Cs2Nb6PbCl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with three equivalent PbCl6 octahedra, corners with six equivalent NbCl5 square pyramids, edges with three equivalent CsCl12 cuboctahedra, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cs–Cl bond distances ranging from 3.58–3.78 Å. Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with two equivalent CsCl12 cuboctahedra, a cornercorner with one PbCl6 octahedra, corners with four equivalent NbCl5 square pyramids, an edgeedge with one CsCl12 cuboctahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Cl bond distances ranging from 2.47–2.66 Å. Pb2+ is bonded to six equivalent Cl1- atoms to form PbCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and corners with six equivalent NbCl5 square pyramids. All Pb–Cl bond lengths are 2.96 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-569465

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; Cs2Nb6PbCl18; Cl-Cs-Nb-Pb

OSTI Identifier:: 1275110

DOI:: https://doi.org/10.17188/1275110

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                    The Materials Project. Materials Data on Cs2Nb6PbCl18 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275110.

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                    The Materials Project. Materials Data on Cs2Nb6PbCl18 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275110

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                    The Materials Project. 2020.  
"Materials Data on Cs2Nb6PbCl18 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275110.  https://www.osti.gov/servlets/purl/1275110. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1275110,

  title        = {Materials Data on Cs2Nb6PbCl18 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2Nb6PbCl18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with three equivalent PbCl6 octahedra, corners with six equivalent NbCl5 square pyramids, edges with three equivalent CsCl12 cuboctahedra, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cs–Cl bond distances ranging from 3.58–3.78 Å. Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share corners with two equivalent CsCl12 cuboctahedra, a cornercorner with one PbCl6 octahedra, corners with four equivalent NbCl5 square pyramids, an edgeedge with one CsCl12 cuboctahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Cl bond distances ranging from 2.47–2.66 Å. Pb2+ is bonded to six equivalent Cl1- atoms to form PbCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra and corners with six equivalent NbCl5 square pyramids. All Pb–Cl bond lengths are 2.96 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+, one Nb+2.33+, and one Pb2+ atom.},

  doi          = {10.17188/1275110},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1275110

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