Materials Data on Ce3Co29(Si2B5)2 by Materials Project

doi:10.17188/1191552

Title: Materials Data on Ce3Co29(Si2B5)2 by Materials Project

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Abstract

Ce3Co29Si4B10 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Ce–Si bond lengths are 3.24 Å. In the second Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Ce–Si bond lengths are 3.20 Å. There are seven inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Co–B bond lengths. Both Co–Si bond lengths are 2.68 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- atom. The Co–B bond length is 2.78 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.90 Å. There are one shorter (2.37 Å) and two longer (2.41 Å) Co–Si bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There aremore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-16083

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; Ce3Co29(Si2B5)2; B-Ce-Co-Si

OSTI Identifier:: 1191552

DOI:: https://doi.org/10.17188/1191552

Citation Formats


                    The Materials Project. Materials Data on Ce3Co29(Si2B5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191552.

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                    The Materials Project. Materials Data on Ce3Co29(Si2B5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191552

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                    The Materials Project. 2020.  
"Materials Data on Ce3Co29(Si2B5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191552.  https://www.osti.gov/servlets/purl/1191552. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1191552,

  title        = {Materials Data on Ce3Co29(Si2B5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce3Co29Si4B10 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Ce–Si bond lengths are 3.24 Å. In the second Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Ce–Si bond lengths are 3.20 Å. There are seven inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Co–B bond lengths. Both Co–Si bond lengths are 2.68 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- atom. The Co–B bond length is 2.78 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.90 Å. There are one shorter (2.37 Å) and two longer (2.41 Å) Co–Si bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.07–2.10 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.09 Å) and two longer (2.14 Å) Co–B bond lengths. The Co–Si bond length is 2.56 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are two shorter (2.05 Å) and one longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.32 Å. In the seventh Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.06–2.14 Å. The Co–Si bond length is 2.34 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to nine Co+1.28+ and one B3- atom. The B–B bond length is 2.04 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. In the third B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. Si4- is bonded to three Ce3+ and nine Co+1.28+ atoms to form a mixture of distorted edge, face, and corner-sharing SiCe3Co9 cuboctahedra.},

  doi          = {10.17188/1191552},

  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/10.17188/1191552

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