Materials Data on CsNiCl3 by Materials Project

doi:10.17188/1199106

Title: Materials Data on CsNiCl3 by Materials Project

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Abstract

CsNiCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent NiCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent NiCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (3.66 Å) and six longer (3.79 Å) Cs–Cl bond lengths. Ni2+ is bonded to six equivalent Cl1- atoms to form NiCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent NiCl6 octahedra. All Ni–Cl bond lengths are 2.41 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ni2+ atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-22950

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; CsNiCl3; Cl-Cs-Ni

OSTI Identifier:: 1199106

DOI:: https://doi.org/10.17188/1199106

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                    The Materials Project. Materials Data on CsNiCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199106.

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                    The Materials Project. Materials Data on CsNiCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199106

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                    The Materials Project. 2020.  
"Materials Data on CsNiCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199106.  https://www.osti.gov/servlets/purl/1199106. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1199106,

  title        = {Materials Data on CsNiCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsNiCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent NiCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent NiCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (3.66 Å) and six longer (3.79 Å) Cs–Cl bond lengths. Ni2+ is bonded to six equivalent Cl1- atoms to form NiCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent NiCl6 octahedra. All Ni–Cl bond lengths are 2.41 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ni2+ atoms.},

  doi          = {10.17188/1199106},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1199106

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