Materials Data on Ba2YI7 by Materials Project

doi:10.17188/1298417

Title: Materials Data on Ba2YI7 by Materials Project

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Abstract

Ba2YI7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Ba2YI7 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share a cornercorner with one YI6 octahedra, an edgeedge with one YI6 octahedra, and a faceface with one YI6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ba–I bond distances ranging from 3.30–3.76 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–3.77 Å. Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one BaI7 pentagonal bipyramid, an edgeedge with one BaI7 pentagonal bipyramid, and a faceface with one BaI7 pentagonal bipyramid. There are a spread of Y–I bond distances ranging from 3.04–3.13 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinatemore »« less

Publication Date:: 2020-05-28

Other Number(s):: mp-768426

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-I-Y; Ba2YI7; crystal structure

OSTI Identifier:: 1298417

DOI:: https://doi.org/10.17188/1298417

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                    Materials Data on Ba2YI7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298417.

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                    Materials Data on Ba2YI7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298417

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                    2020.  
"Materials Data on Ba2YI7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298417.  https://www.osti.gov/servlets/purl/1298417. Pub date:Thu May 28 20:00:00 EDT 2020

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@article{osti_1298417,

  title        = {Materials Data on Ba2YI7 by Materials Project},

  
  abstractNote = {Ba2YI7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Ba2YI7 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share a cornercorner with one YI6 octahedra, an edgeedge with one YI6 octahedra, and a faceface with one YI6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ba–I bond distances ranging from 3.30–3.76 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.43–3.77 Å. Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one BaI7 pentagonal bipyramid, an edgeedge with one BaI7 pentagonal bipyramid, and a faceface with one BaI7 pentagonal bipyramid. There are a spread of Y–I bond distances ranging from 3.04–3.13 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two Ba2+ atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.},

  doi          = {10.17188/1298417},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1298417

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Materials Data on Ba2YI7 by Materials Project

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Ba2YI7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.32–3.76 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.33–3.86 Å. Y3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Y–I bond distances ranging from 3.00–3.13 Å. There are sevenmore »« less
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