Materials Data on Cd3InAu12 by Materials Project

doi:10.17188/1680753

Title: Materials Data on Cd3InAu12 by Materials Project

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Abstract

Au12Cd3In is Uranium Silicide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Au+0.75- sites. In the first Au+0.75- site, Au+0.75- is bonded to two equivalent Cd2+ and two equivalent In3+ atoms to form a mixture of distorted corner and face-sharing AuCd2In2 cuboctahedra. Both Au–Cd bond lengths are 2.99 Å. Both Au–In bond lengths are 2.98 Å. In the second Au+0.75- site, Au+0.75- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. There are two shorter (2.98 Å) and two longer (2.99 Å) Au–Cd bond lengths. In the third Au+0.75- site, Au+0.75- is bonded in a distorted square co-planar geometry to three Cd2+ and one In3+ atom. All Au–Cd bond lengths are 2.98 Å. The Au–In bond length is 2.99 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to twelve Au+0.75- atoms to form CdAu12 cuboctahedra that share corners with six equivalent CdAu12 cuboctahedra, corners with six equivalent InAu12 cuboctahedra, and faces with six equivalent CdAu12 cuboctahedra. In the second Cd2+ site, Cd2+ is bonded to twelve Au+0.75- atoms to form CdAu12 cuboctahedra that share corners with six equivalent CdAu12 cuboctahedra, faces withmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1226957

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; Cd3InAu12; Au-Cd-In

OSTI Identifier:: 1680753

DOI:: https://doi.org/10.17188/1680753

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                    The Materials Project. Materials Data on Cd3InAu12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680753.

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                    The Materials Project. Materials Data on Cd3InAu12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680753

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                    The Materials Project. 2020.  
"Materials Data on Cd3InAu12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680753.  https://www.osti.gov/servlets/purl/1680753. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1680753,

  title        = {Materials Data on Cd3InAu12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Au12Cd3In is Uranium Silicide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Au+0.75- sites. In the first Au+0.75- site, Au+0.75- is bonded to two equivalent Cd2+ and two equivalent In3+ atoms to form a mixture of distorted corner and face-sharing AuCd2In2 cuboctahedra. Both Au–Cd bond lengths are 2.99 Å. Both Au–In bond lengths are 2.98 Å. In the second Au+0.75- site, Au+0.75- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. There are two shorter (2.98 Å) and two longer (2.99 Å) Au–Cd bond lengths. In the third Au+0.75- site, Au+0.75- is bonded in a distorted square co-planar geometry to three Cd2+ and one In3+ atom. All Au–Cd bond lengths are 2.98 Å. The Au–In bond length is 2.99 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to twelve Au+0.75- atoms to form CdAu12 cuboctahedra that share corners with six equivalent CdAu12 cuboctahedra, corners with six equivalent InAu12 cuboctahedra, and faces with six equivalent CdAu12 cuboctahedra. In the second Cd2+ site, Cd2+ is bonded to twelve Au+0.75- atoms to form CdAu12 cuboctahedra that share corners with six equivalent CdAu12 cuboctahedra, faces with three equivalent InAu12 cuboctahedra, and faces with five CdAu12 cuboctahedra. In3+ is bonded to twelve Au+0.75- atoms to form InAu12 cuboctahedra that share corners with six equivalent CdAu12 cuboctahedra, corners with six equivalent InAu12 cuboctahedra, and faces with six equivalent CdAu12 cuboctahedra.},

  doi          = {10.17188/1680753},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1680753

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