Materials Data on GdScS3 by Materials Project

doi:10.17188/1262973

Title: Materials Data on GdScS3 by Materials Project

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Abstract

GdScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Gd–S bond distances ranging from 2.76–2.94 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Sc–S bond distances ranging from 2.54–2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Sc3+ atoms. In the second S2- site, S2- is bonded to two equivalent Gd3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SGd2Sc2 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-510490

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; GdScS3; Gd-S-Sc

OSTI Identifier:: 1262973

DOI:: https://doi.org/10.17188/1262973

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                    The Materials Project. Materials Data on GdScS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262973.

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                    The Materials Project. Materials Data on GdScS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262973

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                    The Materials Project. 2020.  
"Materials Data on GdScS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262973.  https://www.osti.gov/servlets/purl/1262973. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1262973,

  title        = {Materials Data on GdScS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {GdScS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Gd–S bond distances ranging from 2.76–2.94 Å. Sc3+ is bonded to six S2- atoms to form corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Sc–S bond distances ranging from 2.54–2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Sc3+ atoms. In the second S2- site, S2- is bonded to two equivalent Gd3+ and two equivalent Sc3+ atoms to form distorted corner-sharing SGd2Sc2 trigonal pyramids.},

  doi          = {10.17188/1262973},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1262973

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