Materials Data on Re2Ni(MoS4)2 by Materials Project

doi:10.17188/1680368

Title: Materials Data on Re2Ni(MoS4)2 by Materials Project

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Abstract

Re2Ni(MoS4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mo4+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent NiS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with four equivalent ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.61 Å. Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent NiS4 tetrahedra, edges with two equivalent ReS6 octahedra, and edges with four equivalent MoS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.53 Å. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six equivalent MoS6 octahedra and corners with six equivalent ReS6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are two shorter (2.23 Å) and two longer (2.26 Å) Ni–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mo4+, two equivalent Re3+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing SRe2NiMo tetrahedra. In the second S2- site, S2- is bonded to two equivalent Mo4+, one Re3+, andmore »« less

Publication Date:: 2020-05-03

Other Number(s):: mp-1219138

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Mo-Ni-Re-S; Re2Ni(MoS4)2; crystal structure

OSTI Identifier:: 1680368

DOI:: https://doi.org/10.17188/1680368

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                    Materials Data on Re2Ni(MoS4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680368.

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                    Materials Data on Re2Ni(MoS4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680368

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                    2020.  
"Materials Data on Re2Ni(MoS4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680368.  https://www.osti.gov/servlets/purl/1680368. Pub date:Sun May 03 04:00:00 UTC 2020

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@article{osti_1680368,

  title        = {Materials Data on Re2Ni(MoS4)2 by Materials Project},

  
  abstractNote = {Re2Ni(MoS4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mo4+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent NiS4 tetrahedra, edges with two equivalent MoS6 octahedra, and edges with four equivalent ReS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.61 Å. Re3+ is bonded to six S2- atoms to form distorted ReS6 octahedra that share corners with three equivalent NiS4 tetrahedra, edges with two equivalent ReS6 octahedra, and edges with four equivalent MoS6 octahedra. There are a spread of Re–S bond distances ranging from 2.34–2.53 Å. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six equivalent MoS6 octahedra and corners with six equivalent ReS6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are two shorter (2.23 Å) and two longer (2.26 Å) Ni–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mo4+, two equivalent Re3+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing SRe2NiMo tetrahedra. In the second S2- site, S2- is bonded to two equivalent Mo4+, one Re3+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing SReNiMo2 tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Mo4+ and two equivalent Re3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mo4+ and one Re3+ atom.},

  doi          = {10.17188/1680368},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1680368

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