Materials Data on Ce(IO3)3 by Materials Project

doi:10.17188/1727947

Title: Materials Data on Ce(IO3)3 by Materials Project

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Abstract

Ce(O3I)3 crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two Ce(O3I)3 ribbons oriented in the (1, 0, 0) direction. Ce3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 1.87–2.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ce3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce3+ and one I5+ atom. The O–I bond length is 1.85 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a water-like geometry to two equivalent O2- atoms. In the second I5+ site, I5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

Publication Date:: Thu Jan 10 23:00:00 EST 2019

Other Number(s):: mp-1193742

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; Ce(IO3)3; Ce-I-O; crystal structure

OSTI Identifier:: 1727947

DOI:: https://doi.org/10.17188/1727947

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                    Materials Data on Ce(IO3)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1727947.

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                    Materials Data on Ce(IO3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1727947

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                    2019.  
"Materials Data on Ce(IO3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1727947.  https://www.osti.gov/servlets/purl/1727947. Pub date:Thu Jan 10 23:00:00 EST 2019

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@article{osti_1727947,

  title        = {Materials Data on Ce(IO3)3 by Materials Project},

  
  abstractNote = {Ce(O3I)3 crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two Ce(O3I)3 ribbons oriented in the (1, 0, 0) direction. Ce3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 1.87–2.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ce3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce3+ and one I5+ atom. The O–I bond length is 1.85 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a water-like geometry to two equivalent O2- atoms. In the second I5+ site, I5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.},

  doi          = {10.17188/1727947},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jan 10 23:00:00 EST 2019},

  month        = {Thu Jan 10 23:00:00 EST 2019}

}

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