Materials Data on HoCo5Si3 by Materials Project

doi:10.17188/1705667

Title: Materials Data on HoCo5Si3 by Materials Project

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Abstract

HoCo5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ho3+ is bonded to six Si4- atoms to form distorted HoSi6 pentagonal pyramids that share corners with six CoSi4 tetrahedra, edges with nine CoSi4 tetrahedra, and faces with two equivalent HoSi6 pentagonal pyramids. There are a spread of Ho–Si bond distances ranging from 2.88–2.94 Å. There are five inequivalent Co+1.80+ sites. In the first Co+1.80+ site, Co+1.80+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (2.26 Å) and two longer (2.42 Å) Co–Si bond lengths. In the second Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent HoSi6 pentagonal pyramids, corners with eight CoSi4 tetrahedra, edges with three equivalent HoSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.33 Å) Co–Si bond lengths. In the third Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent HoSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent HoSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are amore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1212707

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; HoCo5Si3; Co-Ho-Si

OSTI Identifier:: 1705667

DOI:: https://doi.org/10.17188/1705667

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                    The Materials Project. Materials Data on HoCo5Si3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1705667.

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                    The Materials Project. Materials Data on HoCo5Si3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705667

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                    The Materials Project. 2019.  
"Materials Data on HoCo5Si3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705667.  https://www.osti.gov/servlets/purl/1705667. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1705667,

  title        = {Materials Data on HoCo5Si3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HoCo5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ho3+ is bonded to six Si4- atoms to form distorted HoSi6 pentagonal pyramids that share corners with six CoSi4 tetrahedra, edges with nine CoSi4 tetrahedra, and faces with two equivalent HoSi6 pentagonal pyramids. There are a spread of Ho–Si bond distances ranging from 2.88–2.94 Å. There are five inequivalent Co+1.80+ sites. In the first Co+1.80+ site, Co+1.80+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (2.26 Å) and two longer (2.42 Å) Co–Si bond lengths. In the second Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent HoSi6 pentagonal pyramids, corners with eight CoSi4 tetrahedra, edges with three equivalent HoSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.33 Å) Co–Si bond lengths. In the third Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent HoSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent HoSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.25–2.33 Å. In the fourth Co+1.80+ site, Co+1.80+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are one shorter (2.25 Å) and four longer (2.37 Å) Co–Si bond lengths. In the fifth Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent HoSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent HoSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.29–2.32 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Co+1.80+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent Ho3+, six Co+1.80+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.63 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Ho3+ and seven Co+1.80+ atoms.},

  doi          = {10.17188/1705667},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1705667

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