Materials Data on CeSe2 by Materials Project

doi:10.17188/1678098

Title: Materials Data on CeSe2 by Materials Project

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Abstract

CeSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form distorted CeSe6 pentagonal pyramids that share a cornercorner with one CeSe6 octahedra, a cornercorner with one CeSe5 trigonal bipyramid, edges with three CeSe6 octahedra, an edgeedge with one CeSe5 trigonal bipyramid, and a faceface with one CeSe6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ce–Se bond distances ranging from 2.82–2.94 Å. In the second Ce4+ site, Ce4+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing CeSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–74°. There are a spread of Ce–Se bond distances ranging from 2.69–2.91 Å. In the third Ce4+ site, Ce4+ is bonded to six Se2- atoms to form distorted CeSe6 octahedra that share corners with two equivalent CeSe6 octahedra, a cornercorner with one CeSe6 pentagonal pyramid, a cornercorner with one CeSe5 trigonal bipyramid, an edgeedge with one CeSe6 octahedra, edges with two equivalent CeSe6 pentagonal pyramids, and an edgeedge with one CeSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range frommore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1080334

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; CeSe2; Ce-Se

OSTI Identifier:: 1678098

DOI:: https://doi.org/10.17188/1678098

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                    The Materials Project. Materials Data on CeSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1678098.

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                    The Materials Project. Materials Data on CeSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1678098

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                    The Materials Project. 2020.  
"Materials Data on CeSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1678098.  https://www.osti.gov/servlets/purl/1678098. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1678098,

  title        = {Materials Data on CeSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form distorted CeSe6 pentagonal pyramids that share a cornercorner with one CeSe6 octahedra, a cornercorner with one CeSe5 trigonal bipyramid, edges with three CeSe6 octahedra, an edgeedge with one CeSe5 trigonal bipyramid, and a faceface with one CeSe6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ce–Se bond distances ranging from 2.82–2.94 Å. In the second Ce4+ site, Ce4+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing CeSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–74°. There are a spread of Ce–Se bond distances ranging from 2.69–2.91 Å. In the third Ce4+ site, Ce4+ is bonded to six Se2- atoms to form distorted CeSe6 octahedra that share corners with two equivalent CeSe6 octahedra, a cornercorner with one CeSe6 pentagonal pyramid, a cornercorner with one CeSe5 trigonal bipyramid, an edgeedge with one CeSe6 octahedra, edges with two equivalent CeSe6 pentagonal pyramids, and an edgeedge with one CeSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 19–47°. There are a spread of Ce–Se bond distances ranging from 2.72–2.96 Å. In the fourth Ce4+ site, Ce4+ is bonded to six Se2- atoms to form CeSe6 octahedra that share corners with two equivalent CeSe6 octahedra, corners with three equivalent CeSe5 trigonal bipyramids, an edgeedge with one CeSe6 octahedra, an edgeedge with one CeSe6 pentagonal pyramid, and a faceface with one CeSe6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–47°. There are a spread of Ce–Se bond distances ranging from 2.73–2.99 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a T-shaped geometry to three Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted see-saw-like geometry to four Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms.},

  doi          = {10.17188/1678098},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1678098

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