Materials Data on ZrNb2ZnO8 by Materials Project

doi:10.17188/1716490

Title: Materials Data on ZrNb2ZnO8 by Materials Project

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Abstract

ZnZrNb2O8 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with eight NbO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Zr–O bond distances ranging from 2.07–2.20 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent ZnO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Nb–O bond distances ranging from 1.92–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent ZnO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Nb–O bond distances ranging from 1.90–2.25 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share cornersmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1215249

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; ZrNb2ZnO8; Nb-O-Zn-Zr

OSTI Identifier:: 1716490

DOI:: https://doi.org/10.17188/1716490

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                    The Materials Project. Materials Data on ZrNb2ZnO8 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1716490.

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                    The Materials Project. Materials Data on ZrNb2ZnO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1716490

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                    The Materials Project. 2019.  
"Materials Data on ZrNb2ZnO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1716490.  https://www.osti.gov/servlets/purl/1716490. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1716490,

  title        = {Materials Data on ZrNb2ZnO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnZrNb2O8 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with eight NbO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Zr–O bond distances ranging from 2.07–2.20 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent ZnO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Nb–O bond distances ranging from 1.92–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent ZnO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Nb–O bond distances ranging from 1.90–2.25 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with eight NbO6 octahedra and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Zn–O bond distances ranging from 2.05–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Nb5+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Nb5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+, one Nb5+, and one Zn2+ atom.},

  doi          = {10.17188/1716490},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1716490

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