Materials Data on MgSiNiO4 by Materials Project

doi:10.17188/1696128

Title: Materials Data on MgSiNiO4 by Materials Project

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Abstract

MgNiSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with four equivalent NiO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Ni–O bond distances ranging from 2.07–2.21 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Si–O bond distances ranging frommore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1222016

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; MgSiNiO4; Mg-Ni-O-Si

OSTI Identifier:: 1696128

DOI:: https://doi.org/10.17188/1696128

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                    The Materials Project. Materials Data on MgSiNiO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1696128.

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                    The Materials Project. Materials Data on MgSiNiO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1696128

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                    The Materials Project. 2020.  
"Materials Data on MgSiNiO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1696128.  https://www.osti.gov/servlets/purl/1696128. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1696128,

  title        = {Materials Data on MgSiNiO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgNiSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with four equivalent NiO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Ni–O bond distances ranging from 2.07–2.21 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Ni2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Ni2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+, two equivalent Ni2+, and one Si4+ atom.},

  doi          = {10.17188/1696128},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1696128

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