Materials Data on Sc6CuTe2 by Materials Project

doi:10.17188/1752743

Title: Materials Data on Sc6CuTe2 by Materials Project

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Abstract

Sc6CuTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 3.30 Å. There are a spread of Sc–Te bond distances ranging from 2.92–3.12 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to one Cu and one Te atom. The Sc–Cu bond length is 3.12 Å. The Sc–Te bond length is 2.96 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to three equivalent Cu and two equivalent Te atoms. There are two shorter (2.78 Å) and one longer (3.00 Å) Sc–Cu bond lengths. Both Sc–Te bond lengths are 3.01 Å. In the fourth Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form distorted edge-sharing ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.72 Å. There are one shorter (2.92 Å) and two longer (2.99 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.94 Å) and two longermore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1209096

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; Sc6CuTe2; Cu-Sc-Te

OSTI Identifier:: 1752743

DOI:: https://doi.org/10.17188/1752743

Citation Formats


                    The Materials Project. Materials Data on Sc6CuTe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752743.

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                    The Materials Project. Materials Data on Sc6CuTe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752743

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                    The Materials Project. 2020.  
"Materials Data on Sc6CuTe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752743.  https://www.osti.gov/servlets/purl/1752743. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1752743,

  title        = {Materials Data on Sc6CuTe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc6CuTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 3.30 Å. There are a spread of Sc–Te bond distances ranging from 2.92–3.12 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to one Cu and one Te atom. The Sc–Cu bond length is 3.12 Å. The Sc–Te bond length is 2.96 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to three equivalent Cu and two equivalent Te atoms. There are two shorter (2.78 Å) and one longer (3.00 Å) Sc–Cu bond lengths. Both Sc–Te bond lengths are 3.01 Å. In the fourth Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form distorted edge-sharing ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.72 Å. There are one shorter (2.92 Å) and two longer (2.99 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.94 Å) and two longer (2.96 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Sc–Cu bond lengths are 2.79 Å. The Sc–Te bond length is 3.03 Å. Cu is bonded in a 9-coordinate geometry to nine Sc atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids.},

  doi          = {10.17188/1752743},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1752743

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