Materials Data on RbAc3 by Materials Project

doi:10.17188/1314736

Title: Materials Data on RbAc3 by Materials Project

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Abstract

RbAc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded to twelve Ac atoms to form RbAc12 cuboctahedra that share corners with six equivalent RbAc12 cuboctahedra, corners with twelve AcRb4Ac8 cuboctahedra, edges with eighteen AcRb4Ac8 cuboctahedra, faces with eight equivalent RbAc12 cuboctahedra, and faces with twelve AcRb4Ac8 cuboctahedra. There are six shorter (4.15 Å) and six longer (4.20 Å) Rb–Ac bond lengths. There are two inequivalent Ac sites. In the first Ac site, Ac is bonded to four equivalent Rb and eight equivalent Ac atoms to form distorted AcRb4Ac8 cuboctahedra that share corners with four equivalent RbAc12 cuboctahedra, corners with fourteen equivalent AcRb4Ac8 cuboctahedra, edges with six equivalent RbAc12 cuboctahedra, edges with twelve equivalent AcRb4Ac8 cuboctahedra, faces with four equivalent RbAc12 cuboctahedra, and faces with sixteen AcRb4Ac8 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 4.01–4.38 Å. In the second Ac site, Ac is bonded to four equivalent Rb and eight equivalent Ac atoms to form distorted AcRb4Ac8 cuboctahedra that share corners with four equivalent RbAc12 cuboctahedra, corners with fourteen AcRb4Ac8 cuboctahedra, edges with six equivalent RbAc12 cuboctahedra, edges with twelve equivalent AcRb4Ac8 cuboctahedra, faces with fourmore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-975195

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; RbAc3; Ac-Rb

OSTI Identifier:: 1314736

DOI:: https://doi.org/10.17188/1314736

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                    The Materials Project. Materials Data on RbAc3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1314736.

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                    The Materials Project. Materials Data on RbAc3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1314736

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                    The Materials Project. 2020.  
"Materials Data on RbAc3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1314736.  https://www.osti.gov/servlets/purl/1314736. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1314736,

  title        = {Materials Data on RbAc3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbAc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded to twelve Ac atoms to form RbAc12 cuboctahedra that share corners with six equivalent RbAc12 cuboctahedra, corners with twelve AcRb4Ac8 cuboctahedra, edges with eighteen AcRb4Ac8 cuboctahedra, faces with eight equivalent RbAc12 cuboctahedra, and faces with twelve AcRb4Ac8 cuboctahedra. There are six shorter (4.15 Å) and six longer (4.20 Å) Rb–Ac bond lengths. There are two inequivalent Ac sites. In the first Ac site, Ac is bonded to four equivalent Rb and eight equivalent Ac atoms to form distorted AcRb4Ac8 cuboctahedra that share corners with four equivalent RbAc12 cuboctahedra, corners with fourteen equivalent AcRb4Ac8 cuboctahedra, edges with six equivalent RbAc12 cuboctahedra, edges with twelve equivalent AcRb4Ac8 cuboctahedra, faces with four equivalent RbAc12 cuboctahedra, and faces with sixteen AcRb4Ac8 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 4.01–4.38 Å. In the second Ac site, Ac is bonded to four equivalent Rb and eight equivalent Ac atoms to form distorted AcRb4Ac8 cuboctahedra that share corners with four equivalent RbAc12 cuboctahedra, corners with fourteen AcRb4Ac8 cuboctahedra, edges with six equivalent RbAc12 cuboctahedra, edges with twelve equivalent AcRb4Ac8 cuboctahedra, faces with four equivalent RbAc12 cuboctahedra, and faces with sixteen AcRb4Ac8 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 4.01–4.38 Å.},

  doi          = {10.17188/1314736},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1314736

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