Materials Data on Co27Se32 by Materials Project

doi:10.17188/1284015

Title: Materials Data on Co27Se32 by Materials Project

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Abstract

Co27Se32 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Co+2.37+ sites. In the first Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.35–2.55 Å. In the second Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.51 Å. In the third Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.38–2.49 Å. In the fourth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Co–Se bond distances ranging from 2.43–2.45 Å. In the fifth Co+2.37+ site, Co+2.37+ is bonded to sixmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-684829

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; Co27Se32; Co-Se

OSTI Identifier:: 1284015

DOI:: https://doi.org/10.17188/1284015

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                    The Materials Project. Materials Data on Co27Se32 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1284015.

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                    The Materials Project. Materials Data on Co27Se32 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284015

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                    The Materials Project. 2020.  
"Materials Data on Co27Se32 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284015.  https://www.osti.gov/servlets/purl/1284015. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1284015,

  title        = {Materials Data on Co27Se32 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Co27Se32 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Co+2.37+ sites. In the first Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.35–2.55 Å. In the second Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.51 Å. In the third Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.38–2.49 Å. In the fourth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Co–Se bond distances ranging from 2.43–2.45 Å. In the fifth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.59 Å. In the sixth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the seventh Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.46 Å. In the eighth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. In the ninth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.63 Å. In the tenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Co–Se bond distances ranging from 2.31–2.62 Å. In the eleventh Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Co–Se bond distances ranging from 2.31–2.60 Å. In the twelfth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Co–Se bond distances ranging from 2.42–2.47 Å. In the thirteenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.45 Å. In the fourteenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the fifteenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.37+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.37+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Co+2.37+ atoms. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the thirteenth Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to four Co+2.37+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.37+ atoms.},

  doi          = {10.17188/1284015},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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