Materials Data on SrCe2O4 by Materials Project

doi:10.17188/1300108

Title: Materials Data on SrCe2O4 by Materials Project

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Abstract

SrCe2O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–3.06 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Ce–O bond distances ranging from 2.36–2.47 Å. In the second Ce3+ site, Ce3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CeO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.29–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Ce3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Ce3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Ce3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OSr2Ce3more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-770812

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; SrCe2O4; Ce-O-Sr

OSTI Identifier:: 1300108

DOI:: https://doi.org/10.17188/1300108

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                    The Materials Project. Materials Data on SrCe2O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300108.

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                    The Materials Project. Materials Data on SrCe2O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300108

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                    The Materials Project. 2020.  
"Materials Data on SrCe2O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300108.  https://www.osti.gov/servlets/purl/1300108. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1300108,

  title        = {Materials Data on SrCe2O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrCe2O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–3.06 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Ce–O bond distances ranging from 2.36–2.47 Å. In the second Ce3+ site, Ce3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CeO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.29–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Ce3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Ce3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Ce3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OSr2Ce3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Ce3+ atoms.},

  doi          = {10.17188/1300108},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1300108

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