Materials Data on Sr2YI7 by Materials Project

doi:10.17188/1300874

Title: Materials Data on Sr2YI7 by Materials Project

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Abstract

Sr2YI7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.36–3.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.37–3.55 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.36–4.01 Å. In the fourth Sr2+ site, Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with two YI6 octahedra and a faceface with one YI6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Sr–I bond distances ranging from 3.28–3.56 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one SrI6 pentagonal pyramid and a faceface with one SrI6 pentagonal pyramid. There are a spread of Y–I bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-771830

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; Sr2YI7; I-Sr-Y

OSTI Identifier:: 1300874

DOI:: https://doi.org/10.17188/1300874

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                    The Materials Project. Materials Data on Sr2YI7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300874.

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                    The Materials Project. Materials Data on Sr2YI7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300874

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                    The Materials Project. 2020.  
"Materials Data on Sr2YI7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300874.  https://www.osti.gov/servlets/purl/1300874. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1300874,

  title        = {Materials Data on Sr2YI7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2YI7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.36–3.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.37–3.55 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.36–4.01 Å. In the fourth Sr2+ site, Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with two YI6 octahedra and a faceface with one YI6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Sr–I bond distances ranging from 3.28–3.56 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one SrI6 pentagonal pyramid and a faceface with one SrI6 pentagonal pyramid. There are a spread of Y–I bond distances ranging from 2.98–3.10 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one SrI6 pentagonal pyramid. There are a spread of Y–I bond distances ranging from 2.99–3.11 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Sr2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two Sr2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a distorted T-shaped geometry to two Sr2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the tenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sr2+ atoms. In the eleventh I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Y3+ atom. In the twelfth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and one Y3+ atom. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one Y3+ atom. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one Y3+ atom.},

  doi          = {10.17188/1300874},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1300874

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