Materials Data on Sm3CuSe6 by Materials Project

doi:10.17188/1274300

Title: Materials Data on Sm3CuSe6 by Materials Project

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Abstract

Sm3CuSe6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.87–3.16 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.97–3.13 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.17 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.87–3.13 Å. Cu3+ is bonded to four Se2- atoms to form distorted edge-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.59 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Cu3+ atoms. In the second Se2- site, Se2- is bonded to four Sm3+ atoms to form distorted corner-sharing SeSm4 trigonalmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-568224

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; Sm3CuSe6; Cu-Se-Sm

OSTI Identifier:: 1274300

DOI:: https://doi.org/10.17188/1274300

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                    The Materials Project. Materials Data on Sm3CuSe6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274300.

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                    The Materials Project. Materials Data on Sm3CuSe6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274300

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                    The Materials Project. 2020.  
"Materials Data on Sm3CuSe6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274300.  https://www.osti.gov/servlets/purl/1274300. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1274300,

  title        = {Materials Data on Sm3CuSe6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm3CuSe6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.87–3.16 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.97–3.13 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.17 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.87–3.13 Å. Cu3+ is bonded to four Se2- atoms to form distorted edge-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.59 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Cu3+ atoms. In the second Se2- site, Se2- is bonded to four Sm3+ atoms to form distorted corner-sharing SeSm4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ and two Se2- atoms. There are one shorter (2.59 Å) and one longer (2.96 Å) Se–Se bond lengths. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Sm3+, one Cu3+, and one Se2- atom. In the sixth Se2- site, Se2- is bonded to four Sm3+ atoms to form distorted corner-sharing SeSm4 trigonal pyramids. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm3+ and one Cu3+ atom.},

  doi          = {10.17188/1274300},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1274300

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