Materials Data on BaSrY4(CuO5)2 by Materials Project

doi:10.17188/1741736

Title: Materials Data on BaSrY4(CuO5)2 by Materials Project

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Abstract

BaSrY4(CuO5)2 crystallizes in the orthorhombic Pmc2_1 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 2.60–3.29 Å. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.09 Å. There are four 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 four equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.30–2.38 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 YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.32–2.37 Å. In themore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-1227594

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ba-Cu-O-Sr-Y; BaSrY4(CuO5)2; crystal structure

OSTI Identifier:: 1741736

DOI:: https://doi.org/10.17188/1741736

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                    Materials Data on BaSrY4(CuO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1741736.

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                    Materials Data on BaSrY4(CuO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1741736

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                    2020.  
"Materials Data on BaSrY4(CuO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1741736.  https://www.osti.gov/servlets/purl/1741736. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1741736,

  title        = {Materials Data on BaSrY4(CuO5)2 by Materials Project},

  
  abstractNote = {BaSrY4(CuO5)2 crystallizes in the orthorhombic Pmc2_1 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 2.60–3.29 Å. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.09 Å. There are four 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 four equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.30–2.38 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 YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.32–2.37 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five CuO5 square pyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.30–2.39 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five CuO5 square pyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.30–2.39 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.28 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.29 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, two equivalent Sr2+, two Y3+, and one Cu2+ atom to form distorted OBaSr2Y2Cu octahedra that share corners with two equivalent OBaSr2Y2Cu octahedra and edges with two equivalent OBa2SrY2Cu octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded to two equivalent Ba2+, one Sr2+, two Y3+, and one Cu2+ atom to form distorted OBa2SrY2Cu octahedra that share corners with two equivalent OBa2SrY2Cu octahedra and edges with two equivalent OBaSr2Y2Cu octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, three Y3+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, three Y3+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, three Y3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Y3+, and one Cu2+ atom.},

  doi          = {10.17188/1741736},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1741736

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