Materials Data on Sc5IrCl9 by Materials Project

doi:10.17188/1678960

Title: Materials Data on Sc5IrCl9 by Materials Project

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Abstract

Sc5IrCl9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Sc sites. In the first Sc site, Sc is bonded to one Ir and five Cl atoms to form distorted ScIrCl5 octahedra that share corners with three ScIr3Cl3 octahedra and edges with six ScIrCl5 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. The Sc–Ir bond length is 2.59 Å. There are a spread of Sc–Cl bond distances ranging from 2.55–2.95 Å. In the second Sc site, Sc is bonded to six Cl atoms to form a mixture of edge and corner-sharing ScCl6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–Cl bond distances ranging from 2.41–2.65 Å. In the third Sc site, Sc is bonded to three equivalent Ir and three Cl atoms to form a mixture of distorted edge and corner-sharing ScIr3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are one shorter (2.70 Å) and two longer (2.71 Å) Sc–Ir bond lengths. There are a spread of Sc–Cl bond distances ranging from 2.64–2.71 Å. In the fourth Sc site, Sc is bonded to one Ir and five Cl atoms to form ScIrCl5 octahedra thatmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1203297

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; Sc5IrCl9; Cl-Ir-Sc

OSTI Identifier:: 1678960

DOI:: https://doi.org/10.17188/1678960

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                    The Materials Project. Materials Data on Sc5IrCl9 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1678960.

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                    The Materials Project. Materials Data on Sc5IrCl9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1678960

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                    The Materials Project. 2019.  
"Materials Data on Sc5IrCl9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1678960.  https://www.osti.gov/servlets/purl/1678960. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1678960,

  title        = {Materials Data on Sc5IrCl9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc5IrCl9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Sc sites. In the first Sc site, Sc is bonded to one Ir and five Cl atoms to form distorted ScIrCl5 octahedra that share corners with three ScIr3Cl3 octahedra and edges with six ScIrCl5 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. The Sc–Ir bond length is 2.59 Å. There are a spread of Sc–Cl bond distances ranging from 2.55–2.95 Å. In the second Sc site, Sc is bonded to six Cl atoms to form a mixture of edge and corner-sharing ScCl6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–Cl bond distances ranging from 2.41–2.65 Å. In the third Sc site, Sc is bonded to three equivalent Ir and three Cl atoms to form a mixture of distorted edge and corner-sharing ScIr3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are one shorter (2.70 Å) and two longer (2.71 Å) Sc–Ir bond lengths. There are a spread of Sc–Cl bond distances ranging from 2.64–2.71 Å. In the fourth Sc site, Sc is bonded to one Ir and five Cl atoms to form ScIrCl5 octahedra that share corners with two ScIr3Cl3 octahedra and edges with six ScIrCl5 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. The Sc–Ir bond length is 2.62 Å. There are a spread of Sc–Cl bond distances ranging from 2.60–2.70 Å. In the fifth Sc site, Sc is bonded to one Ir and five Cl atoms to form distorted ScIrCl5 octahedra that share corners with three ScIr3Cl3 octahedra and edges with six ScIrCl5 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. The Sc–Ir bond length is 2.58 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–2.94 Å. Ir is bonded to six Sc atoms to form distorted edge-sharing IrSc6 octahedra. There are nine inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Cl site, Cl is bonded in a water-like geometry to two Sc atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Sc atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the fifth Cl site, Cl is bonded in a T-shaped geometry to three Sc atoms. In the sixth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the seventh Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the eighth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the ninth Cl site, Cl is bonded in a water-like geometry to two equivalent Sc atoms.},

  doi          = {10.17188/1678960},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1678960

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