Materials Data on Ni3TeO6 by Materials Project

doi:10.17188/1194460

Title: Materials Data on Ni3TeO6 by Materials Project

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Abstract

Ni3TeO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine NiO6 octahedra, edges with three equivalent TeO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are three shorter (2.05 Å) and three longer (2.11 Å) Ni–O bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent TeO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are three shorter (2.03 Å) and three longer (2.21 Å) Ni–O bond lengths. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There aremore »« less

Authors:: The Materials Project

Publication Date:: Mon Aug 03 00:00:00 EDT 2020

Other Number(s):: mp-19448

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; Ni3TeO6; Ni-O-Te

OSTI Identifier:: 1194460

DOI:: https://doi.org/10.17188/1194460

Citation Formats


                    The Materials Project. Materials Data on Ni3TeO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1194460.

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                    The Materials Project. Materials Data on Ni3TeO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1194460

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                    The Materials Project. 2020.  
"Materials Data on Ni3TeO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1194460.  https://www.osti.gov/servlets/purl/1194460. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1194460,

  title        = {Materials Data on Ni3TeO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni3TeO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine NiO6 octahedra, edges with three equivalent TeO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are three shorter (2.05 Å) and three longer (2.11 Å) Ni–O bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent TeO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are three shorter (2.03 Å) and three longer (2.21 Å) Ni–O bond lengths. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are three shorter (2.06 Å) and three longer (2.16 Å) Ni–O bond lengths. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with nine NiO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There is three shorter (1.95 Å) and three longer (1.98 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.67+ and one Te4+ atom. In the second O2- site, O2- is bonded to three Ni+2.67+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing ONi3Te trigonal pyramids.},

  doi          = {10.17188/1194460},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Aug 03 00:00:00 EDT 2020},

  month        = {Mon Aug 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1194460

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