Materials Data on Zn3Cr2O7 by Materials Project

doi:10.17188/1320652

Title: Materials Data on Zn3Cr2O7 by Materials Project

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Abstract

Cr2Zn3O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.03 Å) and one longer (2.08 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cr4+ and three equivalent Zn2+ atoms to form corner-sharing OZn3Cr tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to two equivalent Cr4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Cr2 tetrahedra.

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mvc-3668

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; Zn3Cr2O7; Cr-O-Zn

OSTI Identifier:: 1320652

DOI:: https://doi.org/10.17188/1320652

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                    The Materials Project. Materials Data on Zn3Cr2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320652.

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                    The Materials Project. Materials Data on Zn3Cr2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320652

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                    The Materials Project. 2020.  
"Materials Data on Zn3Cr2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320652.  https://www.osti.gov/servlets/purl/1320652. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1320652,

  title        = {Materials Data on Zn3Cr2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr2Zn3O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.03 Å) and one longer (2.08 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cr4+ and three equivalent Zn2+ atoms to form corner-sharing OZn3Cr tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to two equivalent Cr4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Cr2 tetrahedra.},

  doi          = {10.17188/1320652},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1320652

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