Materials Data on La4Zn3O9 by Materials Project

doi:10.17188/1299661

Title: Materials Data on La4Zn3O9 by Materials Project

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Abstract

La4Zn3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.04 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.95 Å. 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 two equivalent ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zn–O bond distances ranging from 1.95–2.10 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent ZnO6 octahedra and a cornercorner with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Zn–O bond distances ranging from 2.02–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-770296

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; La4Zn3O9; La-O-Zn

OSTI Identifier:: 1299661

DOI:: https://doi.org/10.17188/1299661

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                    The Materials Project. Materials Data on La4Zn3O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1299661.

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                    The Materials Project. Materials Data on La4Zn3O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1299661

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                    The Materials Project. 2020.  
"Materials Data on La4Zn3O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1299661.  https://www.osti.gov/servlets/purl/1299661. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1299661,

  title        = {Materials Data on La4Zn3O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La4Zn3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.04 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.95 Å. 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 two equivalent ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zn–O bond distances ranging from 1.95–2.10 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent ZnO6 octahedra and a cornercorner with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Zn–O bond distances ranging from 2.02–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Zn2+ atoms to form corner-sharing OLa2Zn2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Zn2+ atoms.},

  doi          = {10.17188/1299661},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1299661

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