Materials Data on Zn2As2PbO10 by Materials Project

doi:10.17188/1685217

Title: Materials Data on Zn2As2PbO10 by Materials Project

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Abstract

Zn2PbAs2O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Zn–O bond distances ranging from 2.00–2.35 Å. Pb is bonded to six O atoms to form PbO6 octahedra that share corners with four equivalent ZnO6 octahedra and corners with six equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are two shorter (2.43 Å) and four longer (2.68 Å) Pb–O bond lengths. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent PbO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1105438

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; Zn2As2PbO10; As-O-Pb-Zn

OSTI Identifier:: 1685217

DOI:: https://doi.org/10.17188/1685217

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                    The Materials Project. Materials Data on Zn2As2PbO10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685217.

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                    The Materials Project. Materials Data on Zn2As2PbO10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685217

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                    The Materials Project. 2020.  
"Materials Data on Zn2As2PbO10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685217.  https://www.osti.gov/servlets/purl/1685217. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1685217,

  title        = {Materials Data on Zn2As2PbO10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn2PbAs2O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Zn–O bond distances ranging from 2.00–2.35 Å. Pb is bonded to six O atoms to form PbO6 octahedra that share corners with four equivalent ZnO6 octahedra and corners with six equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are two shorter (2.43 Å) and four longer (2.68 Å) Pb–O bond lengths. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent PbO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one As atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Zn, one Pb, and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one As atom.},

  doi          = {10.17188/1685217},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1685217

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