Materials Data on Sc3Si3Ni by Materials Project

doi:10.17188/1308072

Title: Materials Data on Sc3Si3Ni by Materials Project

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Abstract

Sc3NiSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.75–2.94 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.73–3.16 Å. In the third Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with four equivalent ScSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent ScSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.75–2.87 Å. Ni3+ is bonded to four Si4- atoms to form NiSi4 trigonal pyramids that share corners with two equivalent ScSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent ScSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Ni–Si bond distances ranging from 2.31–2.41 Å. There are three inequivalent Si4- sites. In the first Si4-more »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-8392

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; Sc3Si3Ni; Ni-Sc-Si

OSTI Identifier:: 1308072

DOI:: https://doi.org/10.17188/1308072

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                    The Materials Project. Materials Data on Sc3Si3Ni by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308072.

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                    The Materials Project. Materials Data on Sc3Si3Ni by Materials Project.  United States.  doi:https://doi.org/10.17188/1308072

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                    The Materials Project. 2020.  
"Materials Data on Sc3Si3Ni by Materials Project".  United States.  doi:https://doi.org/10.17188/1308072.  https://www.osti.gov/servlets/purl/1308072. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1308072,

  title        = {Materials Data on Sc3Si3Ni by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc3NiSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.75–2.94 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.73–3.16 Å. In the third Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with four equivalent ScSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent ScSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.75–2.87 Å. Ni3+ is bonded to four Si4- atoms to form NiSi4 trigonal pyramids that share corners with two equivalent ScSi6 pentagonal pyramids, corners with two equivalent NiSi4 trigonal pyramids, edges with two equivalent ScSi6 pentagonal pyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Ni–Si bond distances ranging from 2.31–2.41 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc3+, one Ni3+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc3+, three equivalent Ni3+, and one Si4- atom. The Si–Si bond length is 2.46 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc3+ and two Si4- atoms. The Si–Si bond length is 2.45 Å.},

  doi          = {10.17188/1308072},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1308072

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