Materials Data on Sc7CI12 by Materials Project

doi:10.17188/1202448

Title: Materials Data on Sc7CI12 by Materials Project

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Abstract

Sc7CI12 crystallizes in the trigonal R3 space group. The structure is one-dimensional and consists of three Sc7CI12 ribbons oriented in the (0, 0, 1) direction. there are three inequivalent Sc+2.29+ sites. In the first Sc+2.29+ site, Sc+2.29+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Sc–C bond length is 2.30 Å. There are a spread of Sc–I bond distances ranging from 2.93–2.97 Å. In the second Sc+2.29+ site, Sc+2.29+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Sc–C bond length is 2.29 Å. There are a spread of Sc–I bond distances ranging from 2.88–2.98 Å. In the third Sc+2.29+ site, Sc+2.29+ is bonded in an octahedral geometry to six I1- atoms. There are three shorter (2.87 Å) and three longer (3.01 Å) Sc–I bond lengths. C4- is bonded in an octahedral geometry to six Sc+2.29+ atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Sc+2.29+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Sc+2.29+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to threemore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-28321

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; Sc7CI12; C-I-Sc

OSTI Identifier:: 1202448

DOI:: https://doi.org/10.17188/1202448

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                    The Materials Project. Materials Data on Sc7CI12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202448.

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                    The Materials Project. Materials Data on Sc7CI12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202448

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                    The Materials Project. 2020.  
"Materials Data on Sc7CI12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202448.  https://www.osti.gov/servlets/purl/1202448. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1202448,

  title        = {Materials Data on Sc7CI12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc7CI12 crystallizes in the trigonal R3 space group. The structure is one-dimensional and consists of three Sc7CI12 ribbons oriented in the (0, 0, 1) direction. there are three inequivalent Sc+2.29+ sites. In the first Sc+2.29+ site, Sc+2.29+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Sc–C bond length is 2.30 Å. There are a spread of Sc–I bond distances ranging from 2.93–2.97 Å. In the second Sc+2.29+ site, Sc+2.29+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Sc–C bond length is 2.29 Å. There are a spread of Sc–I bond distances ranging from 2.88–2.98 Å. In the third Sc+2.29+ site, Sc+2.29+ is bonded in an octahedral geometry to six I1- atoms. There are three shorter (2.87 Å) and three longer (3.01 Å) Sc–I bond lengths. C4- is bonded in an octahedral geometry to six Sc+2.29+ atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Sc+2.29+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Sc+2.29+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Sc+2.29+ atoms. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.29+ atoms.},

  doi          = {10.17188/1202448},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1202448

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