Materials Data on Pr3Co29(Si2B5)2 by Materials Project

doi:10.17188/1191553

Title: Materials Data on Pr3Co29(Si2B5)2 by Materials Project

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Abstract

CoPr3Co28(B5Si2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Pr3Co28(B5Si2)2 framework. In the Pr3Co28(B5Si2)2 framework, there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Pr–Si bond lengths are 3.22 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Pr–Si bond lengths are 3.26 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 2.05–2.12 Å. The Co–Si bond length is 2.35 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 (2.10 Å) and two longer (2.13 Å) Co–B bond lengths. The Co–Si bond length is 2.58 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 1.91 Å. There are one shorter (2.39more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-16084

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; Pr3Co29(Si2B5)2; B-Co-Pr-Si

OSTI Identifier:: 1191553

DOI:: https://doi.org/10.17188/1191553

Citation Formats


                    The Materials Project. Materials Data on Pr3Co29(Si2B5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191553.

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                    The Materials Project. Materials Data on Pr3Co29(Si2B5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191553

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                    The Materials Project. 2020.  
"Materials Data on Pr3Co29(Si2B5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191553.  https://www.osti.gov/servlets/purl/1191553. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1191553,

  title        = {Materials Data on Pr3Co29(Si2B5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoPr3Co28(B5Si2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Pr3Co28(B5Si2)2 framework. In the Pr3Co28(B5Si2)2 framework, there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Pr–Si bond lengths are 3.22 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Pr–Si bond lengths are 3.26 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 2.05–2.12 Å. The Co–Si bond length is 2.35 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 (2.10 Å) and two longer (2.13 Å) Co–B bond lengths. The Co–Si bond length is 2.58 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 1.91 Å. There are one shorter (2.39 Å) and two longer (2.43 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 2.06–2.12 Å. The Co–Si bond length is 2.36 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. Both Co–B bond lengths are 2.14 Å. Both Co–Si bond lengths are 2.70 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 2.07–2.11 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 2.04 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 to three Pr3+ and nine Co+1.28+ atoms to form a mixture of distorted edge, corner, and face-sharing SiPr3Co9 cuboctahedra.},

  doi          = {10.17188/1191553},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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