Materials Data on Ni3Cl4 by Materials Project

doi:10.17188/1757913

Title: Materials Data on Ni3Cl4 by Materials Project

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Abstract

Ni3Cl4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.44–2.49 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.44–2.50 Å. In the third Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.44–2.50 Å. In the fourth Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.43–2.50 Å. In the fifth Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to formmore »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1096770

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; Ni3Cl4; Cl-Ni

OSTI Identifier:: 1757913

DOI:: https://doi.org/10.17188/1757913

Citation Formats


                    The Materials Project. Materials Data on Ni3Cl4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757913.

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                    The Materials Project. Materials Data on Ni3Cl4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757913

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                    The Materials Project. 2020.  
"Materials Data on Ni3Cl4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757913.  https://www.osti.gov/servlets/purl/1757913. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757913,

  title        = {Materials Data on Ni3Cl4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni3Cl4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.44–2.49 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.44–2.50 Å. In the third Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.44–2.50 Å. In the fourth Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing NiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ni–Cl bond distances ranging from 2.43–2.50 Å. In the fifth Ni+1.33+ site, Ni+1.33+ is bonded to six Cl1- atoms to form edge-sharing NiCl6 octahedra. There are a spread of Ni–Cl bond distances ranging from 2.41–2.44 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Ni+1.33+ atoms. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Ni+1.33+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Ni+1.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Ni+1.33+ atoms. In the fifth Cl1- site, Cl1- is bonded to five Ni+1.33+ atoms to form a mixture of corner and edge-sharing ClNi5 square pyramids. In the sixth Cl1- site, Cl1- is bonded to five Ni+1.33+ atoms to form a mixture of corner and edge-sharing ClNi5 square pyramids.},

  doi          = {10.17188/1757913},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1757913

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