Materials Data on Mg3ZnO4 by Materials Project

doi:10.17188/1288974

Title: Materials Data on Mg3ZnO4 by Materials Project

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Abstract

Mg3ZnO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent ZnO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mg–O bond lengths are 2.11 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent ZnO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Mg–O bond lengths are 2.14 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.16 Å) and two longer (2.17 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Zn2+ atom to formmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-753315

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; Mg3ZnO4; Mg-O-Zn

OSTI Identifier:: 1288974

DOI:: https://doi.org/10.17188/1288974

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                    The Materials Project. Materials Data on Mg3ZnO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288974.

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                    The Materials Project. Materials Data on Mg3ZnO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288974

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                    The Materials Project. 2020.  
"Materials Data on Mg3ZnO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288974.  https://www.osti.gov/servlets/purl/1288974. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1288974,

  title        = {Materials Data on Mg3ZnO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg3ZnO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent ZnO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mg–O bond lengths are 2.11 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent ZnO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Mg–O bond lengths are 2.14 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.16 Å) and two longer (2.17 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Zn2+ atom to form a mixture of corner and edge-sharing OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Mg2+ and two equivalent Zn2+ atoms to form OMg4Zn2 octahedra that share corners with six equivalent OMg4Zn2 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1288974},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1288974

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