Materials Data on Zn3Bi2O7 by Materials Project

doi:10.17188/1319120

Title: Materials Data on Zn3Bi2O7 by Materials Project

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Abstract

Zn3Bi2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with eight equivalent BiO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–81°. There are a spread of Zn–O bond distances ranging from 2.00–2.12 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five equivalent BiO6 octahedra and corners with six equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–78°. There are a spread of Zn–O bond distances ranging from 2.01–2.06 Å. Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five equivalent BiO6 octahedra and corners with nine ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Bi–O bond distances ranging from 2.20–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Zn2+ and one Bi4+ atom to form distorted corner-sharing OZn3Bi tetrahedra. In the second O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: Tue Sep 30 00:00:00 EDT 2014

Other Number(s):: mvc-14357

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; Zn3Bi2O7; Bi-O-Zn

OSTI Identifier:: 1319120

DOI:: https://doi.org/10.17188/1319120

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                    The Materials Project. Materials Data on Zn3Bi2O7 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1319120.

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                    The Materials Project. Materials Data on Zn3Bi2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1319120

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                    The Materials Project. 2014.  
"Materials Data on Zn3Bi2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1319120.  https://www.osti.gov/servlets/purl/1319120. Pub date:Tue Sep 30 00:00:00 EDT 2014

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@article{osti_1319120,

  title        = {Materials Data on Zn3Bi2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn3Bi2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with eight equivalent BiO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–81°. There are a spread of Zn–O bond distances ranging from 2.00–2.12 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five equivalent BiO6 octahedra and corners with six equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–78°. There are a spread of Zn–O bond distances ranging from 2.01–2.06 Å. Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five equivalent BiO6 octahedra and corners with nine ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Bi–O bond distances ranging from 2.20–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Zn2+ and one Bi4+ atom to form distorted corner-sharing OZn3Bi tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+ and two equivalent Bi4+ atoms.},

  doi          = {10.17188/1319120},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Sep 30 00:00:00 EDT 2014},

  month        = {Tue Sep 30 00:00:00 EDT 2014}

}

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DOI: https://doi.org/10.17188/1319120

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