Materials Data on Y7(O2F3)3 by Materials Project

doi:10.17188/1201316

Title: Materials Data on Y7(O2F3)3 by Materials Project

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Abstract

Y7O6F9 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.22–2.41 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Y–O bond lengths are 2.17 Å. There are a spread of Y–F bond distances ranging from 2.25–2.72 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.14–2.53 Å. There are a spread of Y–F bond distances ranging from 2.33–2.46 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Y–O bond distances ranging from 2.21–2.68 Å. The Y–F bond length is 2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the second O2- site, O2- is bonded to four equivalent Y3+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-27129

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; Y7(O2F3)3; F-O-Y

OSTI Identifier:: 1201316

DOI:: https://doi.org/10.17188/1201316

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                    The Materials Project. Materials Data on Y7(O2F3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201316.

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                    The Materials Project. Materials Data on Y7(O2F3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201316

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                    The Materials Project. 2020.  
"Materials Data on Y7(O2F3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201316.  https://www.osti.gov/servlets/purl/1201316. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1201316,

  title        = {Materials Data on Y7(O2F3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Y7O6F9 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.22–2.41 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Y–O bond lengths are 2.17 Å. There are a spread of Y–F bond distances ranging from 2.25–2.72 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.14–2.53 Å. There are a spread of Y–F bond distances ranging from 2.33–2.46 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Y–O bond distances ranging from 2.21–2.68 Å. The Y–F bond length is 2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Y3+ atoms.},

  doi          = {10.17188/1201316},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1201316

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