Materials Data on Sc6C2I11 by Materials Project

doi:10.17188/1264952

Title: Materials Data on Sc6C2I11 by Materials Project

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Abstract

Sc6C2I11 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Sc6C2I11 ribbon oriented in the (1, 1, 1) direction. there are six inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to one C+3.50- and five I1- atoms to form distorted edge-sharing ScCI5 octahedra. The Sc–C bond length is 2.07 Å. There are a spread of Sc–I bond distances ranging from 2.83–3.16 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C+3.50- and four I1- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.90–3.01 Å. In the third Sc3+ site, Sc3+ is bonded to two C+3.50- and four I1- atoms to form a mixture of distorted corner and edge-sharing ScC2I4 octahedra. The corner-sharing octahedral tilt angles are 13°. There are one shorter (2.33 Å) and one longer (2.35 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.85–3.09 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C+3.50- and four I1- atoms. There are one shorter (2.33 Å)more »« less

Publication Date:: 2020-07-14

Other Number(s):: mp-541102

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-I-Sc; crystal structure; Sc6C2I11

OSTI Identifier:: 1264952

DOI:: https://doi.org/10.17188/1264952

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                    Materials Data on Sc6C2I11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264952.

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                    Materials Data on Sc6C2I11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264952

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                    2020.  
"Materials Data on Sc6C2I11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264952.  https://www.osti.gov/servlets/purl/1264952. Pub date:Tue Jul 14 20:00:00 EDT 2020

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@article{osti_1264952,

  title        = {Materials Data on Sc6C2I11 by Materials Project},

  
  abstractNote = {Sc6C2I11 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Sc6C2I11 ribbon oriented in the (1, 1, 1) direction. there are six inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to one C+3.50- and five I1- atoms to form distorted edge-sharing ScCI5 octahedra. The Sc–C bond length is 2.07 Å. There are a spread of Sc–I bond distances ranging from 2.83–3.16 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C+3.50- and four I1- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.90–3.01 Å. In the third Sc3+ site, Sc3+ is bonded to two C+3.50- and four I1- atoms to form a mixture of distorted corner and edge-sharing ScC2I4 octahedra. The corner-sharing octahedral tilt angles are 13°. There are one shorter (2.33 Å) and one longer (2.35 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.85–3.09 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C+3.50- and four I1- atoms. There are one shorter (2.33 Å) and one longer (2.37 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.84–3.19 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C+3.50- and four I1- atoms. There are one shorter (2.31 Å) and one longer (2.34 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.84–3.22 Å. In the sixth Sc3+ site, Sc3+ is bonded to one C+3.50- and five I1- atoms to form a mixture of distorted corner and edge-sharing ScCI5 octahedra. The corner-sharing octahedral tilt angles are 13°. The Sc–C bond length is 2.08 Å. There are a spread of Sc–I bond distances ranging from 2.87–3.18 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Sc3+ and one C+3.50- atom. The C–C bond length is 1.42 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Sc3+ and one C+3.50- atom. There are eleven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Sc3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the sixth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Sc3+ atoms. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc3+ atoms. In the eighth I1- site, I1- is bonded in a distorted L-shaped geometry to two Sc3+ atoms. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the tenth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms.},

  doi          = {10.17188/1264952},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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