Materials Data on Zr2NiSe4 by Materials Project

doi:10.17188/1675986

Title: Materials Data on Zr2NiSe4 by Materials Project

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Abstract

Zr2NiSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zr3+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six equivalent ZrSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.71 Å) and two longer (2.74 Å) Zr–Se bond lengths. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent ZrSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two equivalent ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.52 Å) and four longer (2.57 Å) Ni–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three equivalent Zr3+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded to three equivalent Zr3+ and two equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing SeZr3Ni2 square pyramids.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1215645

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; Zr2NiSe4; Ni-Se-Zr

OSTI Identifier:: 1675986

DOI:: https://doi.org/10.17188/1675986

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                    The Materials Project. Materials Data on Zr2NiSe4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1675986.

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                    The Materials Project. Materials Data on Zr2NiSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675986

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                    The Materials Project. 2019.  
"Materials Data on Zr2NiSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675986.  https://www.osti.gov/servlets/purl/1675986. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1675986,

  title        = {Materials Data on Zr2NiSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr2NiSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zr3+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six equivalent ZrSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.71 Å) and two longer (2.74 Å) Zr–Se bond lengths. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent ZrSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two equivalent ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.52 Å) and four longer (2.57 Å) Ni–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three equivalent Zr3+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded to three equivalent Zr3+ and two equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing SeZr3Ni2 square pyramids.},

  doi          = {10.17188/1675986},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1675986

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