Materials Data on Tm3Co29(Si2B5)2 by Materials Project

doi:10.17188/1191558

Title: Materials Data on Tm3Co29(Si2B5)2 by Materials Project

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Abstract

Tm3Co28(B5Si2)2Co crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Tm3Co28(B5Si2)2 framework. In the Tm3Co28(B5Si2)2 framework, there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Tm–Si bond lengths are 3.18 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Tm–Si bond lengths are 3.24 Å. There are six inequivalent Co+1.28+ sites. In the first 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 2.03–2.12 Å. The Co–Si bond length is 2.32 Å. In the second 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 (2.07 Å) and two longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.53 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 (2.37more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-16092

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; Tm3Co29(Si2B5)2; B-Co-Si-Tm

OSTI Identifier:: 1191558

DOI:: https://doi.org/10.17188/1191558

Citation Formats


                    The Materials Project. Materials Data on Tm3Co29(Si2B5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191558.

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                    The Materials Project. Materials Data on Tm3Co29(Si2B5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191558

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                    The Materials Project. 2020.  
"Materials Data on Tm3Co29(Si2B5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191558.  https://www.osti.gov/servlets/purl/1191558. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1191558,

  title        = {Materials Data on Tm3Co29(Si2B5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tm3Co28(B5Si2)2Co crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Tm3Co28(B5Si2)2 framework. In the Tm3Co28(B5Si2)2 framework, there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Tm–Si bond lengths are 3.18 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Tm–Si bond lengths are 3.24 Å. There are six inequivalent Co+1.28+ sites. In the first 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 2.03–2.12 Å. The Co–Si bond length is 2.32 Å. In the second 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 (2.07 Å) and two longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.53 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 (2.42 Å) Co–Si bond lengths. In the fourth 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 2.05–2.12 Å. The Co–Si bond length is 2.33 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted 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 2.64 Å. In the sixth 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 2.05–2.10 Å. There are four inequivalent B3- sites. In the first 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 2.03 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the third 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. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded in a 12-coordinate geometry to three Tm3+ and nine Co+1.28+ atoms.},

  doi          = {10.17188/1191558},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1191558

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