Materials Data on Zn3(AsO4)2 by Materials Project

doi:10.17188/1192196

Title: Materials Data on Zn3(AsO4)2 by Materials Project

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Abstract

Zn3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one ZnO6 octahedra, corners with three equivalent AsO4 tetrahedra, an edgeedge with one ZnO6 octahedra, an edgeedge with one AsO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Zn–O bond distances ranging from 1.99–2.38 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent AsO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.04–2.26 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO6 octahedra, corners with three equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are four inequivalent O2- sites.more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-16834

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; Zn3(AsO4)2; As-O-Zn

OSTI Identifier:: 1192196

DOI:: https://doi.org/10.17188/1192196

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                    The Materials Project. Materials Data on Zn3(AsO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192196.

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                    The Materials Project. Materials Data on Zn3(AsO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192196

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                    The Materials Project. 2020.  
"Materials Data on Zn3(AsO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192196.  https://www.osti.gov/servlets/purl/1192196. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1192196,

  title        = {Materials Data on Zn3(AsO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one ZnO6 octahedra, corners with three equivalent AsO4 tetrahedra, an edgeedge with one ZnO6 octahedra, an edgeedge with one AsO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Zn–O bond distances ranging from 1.99–2.38 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent AsO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.04–2.26 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO6 octahedra, corners with three equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom.},

  doi          = {10.17188/1192196},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1192196

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Materials Data on Zn3(AsO4)2 by Materials Project

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