Materials Data on BaY2ZnO5 by Materials Project

doi:10.17188/1277717

Title: Materials Data on BaY2ZnO5 by Materials Project

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Abstract

BaY2ZnO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.33 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.32–2.39 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent YO7 pentagonal bipyramids, edges with three equivalent YO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.31–2.41 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface withmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-6121

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; BaY2ZnO5; Ba-O-Y-Zn

OSTI Identifier:: 1277717

DOI:: https://doi.org/10.17188/1277717

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                    The Materials Project. Materials Data on BaY2ZnO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277717.

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                    The Materials Project. Materials Data on BaY2ZnO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277717

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                    The Materials Project. 2020.  
"Materials Data on BaY2ZnO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277717.  https://www.osti.gov/servlets/purl/1277717. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1277717,

  title        = {Materials Data on BaY2ZnO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaY2ZnO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.33 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five equivalent ZnO5 trigonal bipyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.32–2.39 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent YO7 pentagonal bipyramids, edges with three equivalent YO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.31–2.41 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Y3+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OBa3Y2Zn octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Y3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Y3+, and one Zn2+ atom.},

  doi          = {10.17188/1277717},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1277717

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