Materials Data on Sc44Os7 by Materials Project

doi:10.17188/1274553

Title: Materials Data on Sc44Os7 by Materials Project

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Abstract

Sc44Os7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a 1-coordinate geometry to one Sc and two Os atoms. The Sc–Sc bond length is 3.17 Å. There are one shorter (2.81 Å) and one longer (3.14 Å) Sc–Os bond lengths. In the second Sc site, Sc is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Os atoms. All Sc–Sc bond lengths are 3.34 Å. All Sc–Os bond lengths are 2.96 Å. In the third Sc site, Sc is bonded in a 1-coordinate geometry to two equivalent Sc and two Os atoms. Both Sc–Sc bond lengths are 3.13 Å. There are one shorter (2.68 Å) and one longer (3.13 Å) Sc–Os bond lengths. In the fourth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Os atoms. Both Sc–Os bond lengths are 2.93 Å. In the fifth Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Sc and three equivalent Os atoms. All Sc–Sc bond lengths are 3.04 Å. All Sc–Os bond lengths are 2.72 Å. In the sixth Sc site,more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-568623

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; Sc44Os7; Os-Sc

OSTI Identifier:: 1274553

DOI:: https://doi.org/10.17188/1274553

Citation Formats


                    The Materials Project. Materials Data on Sc44Os7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274553.

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                    The Materials Project. Materials Data on Sc44Os7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274553

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                    The Materials Project. 2020.  
"Materials Data on Sc44Os7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274553.  https://www.osti.gov/servlets/purl/1274553. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1274553,

  title        = {Materials Data on Sc44Os7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc44Os7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a 1-coordinate geometry to one Sc and two Os atoms. The Sc–Sc bond length is 3.17 Å. There are one shorter (2.81 Å) and one longer (3.14 Å) Sc–Os bond lengths. In the second Sc site, Sc is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Os atoms. All Sc–Sc bond lengths are 3.34 Å. All Sc–Os bond lengths are 2.96 Å. In the third Sc site, Sc is bonded in a 1-coordinate geometry to two equivalent Sc and two Os atoms. Both Sc–Sc bond lengths are 3.13 Å. There are one shorter (2.68 Å) and one longer (3.13 Å) Sc–Os bond lengths. In the fourth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Os atoms. Both Sc–Os bond lengths are 2.93 Å. In the fifth Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Sc and three equivalent Os atoms. All Sc–Sc bond lengths are 3.04 Å. All Sc–Os bond lengths are 2.72 Å. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to four Sc and two Os atoms. There are two shorter (3.30 Å) and two longer (3.41 Å) Sc–Sc bond lengths. There are one shorter (3.01 Å) and one longer (3.15 Å) Sc–Os bond lengths. In the seventh Sc site, Sc is bonded in a 12-coordinate geometry to twelve Sc and two equivalent Os atoms. There are a spread of Sc–Sc bond distances ranging from 3.28–3.71 Å. Both Sc–Os bond lengths are 3.42 Å. In the eighth Sc site, Sc is bonded to twelve Sc atoms to form ScSc12 cuboctahedra that share edges with three equivalent OsSc12 cuboctahedra and faces with three equivalent ScSc12 cuboctahedra. There are six shorter (3.24 Å) and three longer (3.49 Å) Sc–Sc bond lengths. In the ninth Sc site, Sc is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sc and three equivalent Os atoms. All Sc–Sc bond lengths are 3.22 Å. All Sc–Os bond lengths are 2.95 Å. In the tenth Sc site, Sc is bonded in a distorted single-bond geometry to five Sc and one Os atom. The Sc–Sc bond length is 3.48 Å. The Sc–Os bond length is 2.77 Å. In the eleventh Sc site, Sc is bonded in a 2-coordinate geometry to twelve Sc and two equivalent Os atoms. Both Sc–Os bond lengths are 3.27 Å. There are three inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to twelve Sc atoms. In the second Os site, Os is bonded to twelve Sc atoms to form a mixture of face and corner-sharing OsSc12 cuboctahedra. In the third Os site, Os is bonded to twelve Sc atoms to form OsSc12 cuboctahedra that share corners with six OsSc12 cuboctahedra and edges with three equivalent ScSc12 cuboctahedra.},

  doi          = {10.17188/1274553},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1274553

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