Materials Data on Ni3Se4(ClO5)2 by Materials Project

doi:10.17188/1726831

Title: Materials Data on Ni3Se4(ClO5)2 by Materials Project

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Abstract

Ni3Se4(O5Cl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form edge-sharing NiCl2O4 octahedra. All Ni–O bond lengths are 2.13 Å. Both Ni–Cl bond lengths are 2.40 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing NiCl2O4 octahedra. There are two shorter (2.05 Å) and two longer (2.12 Å) Ni–O bond lengths. Both Ni–Cl bond lengths are 2.49 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Ni2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Se4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Ni2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1105005

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; Ni3Se4(ClO5)2; Cl-Ni-O-Se

OSTI Identifier:: 1726831

DOI:: https://doi.org/10.17188/1726831

Citation Formats


                    The Materials Project. Materials Data on Ni3Se4(ClO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1726831.

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                    The Materials Project. Materials Data on Ni3Se4(ClO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1726831

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                    The Materials Project. 2020.  
"Materials Data on Ni3Se4(ClO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1726831.  https://www.osti.gov/servlets/purl/1726831. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1726831,

  title        = {Materials Data on Ni3Se4(ClO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni3Se4(O5Cl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form edge-sharing NiCl2O4 octahedra. All Ni–O bond lengths are 2.13 Å. Both Ni–Cl bond lengths are 2.40 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing NiCl2O4 octahedra. There are two shorter (2.05 Å) and two longer (2.12 Å) Ni–O bond lengths. Both Ni–Cl bond lengths are 2.49 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Ni2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Se4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Ni2+ atoms.},

  doi          = {10.17188/1726831},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1726831

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