Materials Data on Rb3Ca by Materials Project

doi:10.17188/1314700

Title: Materials Data on Rb3Ca by Materials Project

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Abstract

Rb3Ca is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight Rb and four equivalent Ca atoms to form distorted RbRb8Ca4 cuboctahedra that share corners with twelve equivalent RbRb8Ca4 cuboctahedra, edges with eight equivalent CaRb12 cuboctahedra, edges with sixteen RbRb8Ca4 cuboctahedra, faces with four equivalent CaRb12 cuboctahedra, and faces with fourteen RbRb8Ca4 cuboctahedra. There are four shorter (4.66 Å) and four longer (4.74 Å) Rb–Rb bond lengths. All Rb–Ca bond lengths are 4.74 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Ca atoms to form RbRb8Ca4 cuboctahedra that share corners with four equivalent RbRb8Ca4 cuboctahedra, corners with eight equivalent CaRb12 cuboctahedra, edges with twenty-four RbRb8Ca4 cuboctahedra, faces with six equivalent CaRb12 cuboctahedra, and faces with twelve RbRb8Ca4 cuboctahedra. All Rb–Ca bond lengths are 4.66 Å. Ca is bonded to twelve Rb atoms to form distorted CaRb12 cuboctahedra that share corners with four equivalent CaRb12 cuboctahedra, corners with eight equivalent RbRb8Ca4 cuboctahedra, edges with eight equivalent CaRb12 cuboctahedra, edges with sixteen equivalent RbRb8Ca4 cuboctahedra, faces with four equivalent CaRb12 cuboctahedra, andmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-975043

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; Rb3Ca; Ca-Rb

OSTI Identifier:: 1314700

DOI:: https://doi.org/10.17188/1314700

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                    The Materials Project. Materials Data on Rb3Ca by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1314700.

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                    The Materials Project. Materials Data on Rb3Ca by Materials Project.  United States.  doi:https://doi.org/10.17188/1314700

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                    The Materials Project. 2020.  
"Materials Data on Rb3Ca by Materials Project".  United States.  doi:https://doi.org/10.17188/1314700.  https://www.osti.gov/servlets/purl/1314700. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1314700,

  title        = {Materials Data on Rb3Ca by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb3Ca is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight Rb and four equivalent Ca atoms to form distorted RbRb8Ca4 cuboctahedra that share corners with twelve equivalent RbRb8Ca4 cuboctahedra, edges with eight equivalent CaRb12 cuboctahedra, edges with sixteen RbRb8Ca4 cuboctahedra, faces with four equivalent CaRb12 cuboctahedra, and faces with fourteen RbRb8Ca4 cuboctahedra. There are four shorter (4.66 Å) and four longer (4.74 Å) Rb–Rb bond lengths. All Rb–Ca bond lengths are 4.74 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Ca atoms to form RbRb8Ca4 cuboctahedra that share corners with four equivalent RbRb8Ca4 cuboctahedra, corners with eight equivalent CaRb12 cuboctahedra, edges with twenty-four RbRb8Ca4 cuboctahedra, faces with six equivalent CaRb12 cuboctahedra, and faces with twelve RbRb8Ca4 cuboctahedra. All Rb–Ca bond lengths are 4.66 Å. Ca is bonded to twelve Rb atoms to form distorted CaRb12 cuboctahedra that share corners with four equivalent CaRb12 cuboctahedra, corners with eight equivalent RbRb8Ca4 cuboctahedra, edges with eight equivalent CaRb12 cuboctahedra, edges with sixteen equivalent RbRb8Ca4 cuboctahedra, faces with four equivalent CaRb12 cuboctahedra, and faces with fourteen RbRb8Ca4 cuboctahedra.},

  doi          = {10.17188/1314700},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1314700

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