Materials Data on NaZnAsO4 by Materials Project

doi:10.17188/1281341

Title: Materials Data on NaZnAsO4 by Materials Project

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Abstract

NaZnAsO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, corners with six equivalent AsO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. There are three shorter (2.48 Å) and three longer (2.58 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.40 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent AsO4 tetrahedra, edges with three equivalent ZnO4 tetrahedra, and a faceface with one NaO6 octahedra. There are three shorter (2.36 Å) and three longer (2.56 Å) Na–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 64–72°. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å.more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-6566

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; NaZnAsO4; As-Na-O-Zn

OSTI Identifier:: 1281341

DOI:: https://doi.org/10.17188/1281341

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                    The Materials Project. Materials Data on NaZnAsO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281341.

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                    The Materials Project. Materials Data on NaZnAsO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281341

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                    The Materials Project. 2020.  
"Materials Data on NaZnAsO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281341.  https://www.osti.gov/servlets/purl/1281341. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1281341,

  title        = {Materials Data on NaZnAsO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaZnAsO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, corners with six equivalent AsO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. There are three shorter (2.48 Å) and three longer (2.58 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.40 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent AsO4 tetrahedra, edges with three equivalent ZnO4 tetrahedra, and a faceface with one NaO6 octahedra. There are three shorter (2.36 Å) and three longer (2.56 Å) Na–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 64–72°. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–67°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded to two Na1+, one Zn2+, and one As5+ atom to form distorted edge-sharing ONa2ZnAs trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one As5+ atom.},

  doi          = {10.17188/1281341},

  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/10.17188/1281341

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