Materials Data on Ce(SmS2)2 by Materials Project

doi:10.17188/1206695

Title: Materials Data on Ce(SmS2)2 by Materials Project

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Abstract

Ce(SmS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm+2.50+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with four equivalent SmS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.86–3.06 Å. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight equivalent SmS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, and faces with eight equivalent SmS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.05 Å) Ce–S bond lengths. S2- is bonded to four equivalent Sm+2.50+ and two equivalent Ce3+ atoms to form a mixture of distorted edge, face, and corner-sharing SCe2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-34009

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; Ce(SmS2)2; Ce-S-Sm

OSTI Identifier:: 1206695

DOI:: https://doi.org/10.17188/1206695

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                    The Materials Project. Materials Data on Ce(SmS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206695.

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                    The Materials Project. Materials Data on Ce(SmS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206695

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                    The Materials Project. 2020.  
"Materials Data on Ce(SmS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206695.  https://www.osti.gov/servlets/purl/1206695. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1206695,

  title        = {Materials Data on Ce(SmS2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce(SmS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm+2.50+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with four equivalent SmS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.86–3.06 Å. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight equivalent SmS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, and faces with eight equivalent SmS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.05 Å) Ce–S bond lengths. S2- is bonded to four equivalent Sm+2.50+ and two equivalent Ce3+ atoms to form a mixture of distorted edge, face, and corner-sharing SCe2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.},

  doi          = {10.17188/1206695},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1206695

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