Materials Data on ScRe2Si3 by Materials Project

doi:10.17188/1281612

Title: Materials Data on ScRe2Si3 by Materials Project

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Abstract

ScRe2Si3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.08 Å. In the second Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.78–3.04 Å. There are six inequivalent Re+4.50+ sites. In the first Re+4.50+ site, Re+4.50+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing ReSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Re–Si bond distances ranging from 2.46–2.59 Å. In the second Re+4.50+ site, Re+4.50+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.47–2.61 Å. In the third Re+4.50+ site, Re+4.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.44–2.70 Å. In the fourth Re+4.50+ site, Re+4.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. Theremore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-669400

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; ScRe2Si3; Re-Sc-Si

OSTI Identifier:: 1281612

DOI:: https://doi.org/10.17188/1281612

Citation Formats


                    The Materials Project. Materials Data on ScRe2Si3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281612.

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                    The Materials Project. Materials Data on ScRe2Si3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281612

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                    The Materials Project. 2020.  
"Materials Data on ScRe2Si3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281612.  https://www.osti.gov/servlets/purl/1281612. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1281612,

  title        = {Materials Data on ScRe2Si3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScRe2Si3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.08 Å. In the second Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.78–3.04 Å. There are six inequivalent Re+4.50+ sites. In the first Re+4.50+ site, Re+4.50+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing ReSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Re–Si bond distances ranging from 2.46–2.59 Å. In the second Re+4.50+ site, Re+4.50+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.47–2.61 Å. In the third Re+4.50+ site, Re+4.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.44–2.70 Å. In the fourth Re+4.50+ site, Re+4.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.43–2.69 Å. In the fifth Re+4.50+ site, Re+4.50+ is bonded to six Si4- atoms to form a mixture of distorted face and corner-sharing ReSi6 octahedra. There are a spread of Re–Si bond distances ranging from 2.39–2.60 Å. In the sixth Re+4.50+ site, Re+4.50+ is bonded to six Si4- atoms to form a mixture of distorted face and corner-sharing ReSi6 octahedra. There are a spread of Re–Si bond distances ranging from 2.41–2.59 Å. There are nine inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, five Re+4.50+, and one Si4- atom. The Si–Si bond length is 2.75 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, five Re+4.50+, and one Si4- atom. The Si–Si bond length is 2.71 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to four Sc3+, four Re+4.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.61 Å. In the fourth Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.64 Å. In the fifth Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.63 Å. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and three Si4- atoms. Both Si–Si bond lengths are 2.62 Å. In the seventh Si4- site, Si4- is bonded in a 10-coordinate geometry to three Sc3+, four Re+4.50+, and three Si4- atoms. There are one shorter (2.61 Å) and one longer (2.86 Å) Si–Si bond lengths. In the eighth Si4- site, Si4- is bonded in a 9-coordinate geometry to three Sc3+, four Re+4.50+, and two Si4- atoms. In the ninth Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and three Si4- atoms.},

  doi          = {10.17188/1281612},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281612

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