Materials Data on CaYb3 by Materials Project

doi:10.17188/1758784

Title: Materials Data on CaYb3 by Materials Project

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Abstract

CaYb3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ca is bonded to two equivalent Ca and ten Yb atoms to form CaCa2Yb10 cuboctahedra that share corners with twelve equivalent CaCa2Yb10 cuboctahedra, edges with four equivalent CaCa2Yb10 cuboctahedra, edges with twenty YbCa4Yb8 cuboctahedra, faces with two equivalent CaCa2Yb10 cuboctahedra, and faces with sixteen YbCa4Yb8 cuboctahedra. Both Ca–Ca bond lengths are 3.79 Å. There are a spread of Ca–Yb bond distances ranging from 3.80–3.96 Å. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Ca and eight Yb atoms to form YbCa4Yb8 cuboctahedra that share corners with twelve equivalent YbCa4Yb8 cuboctahedra, edges with eight equivalent CaCa2Yb10 cuboctahedra, edges with sixteen YbCa4Yb8 cuboctahedra, faces with four equivalent CaCa2Yb10 cuboctahedra, and faces with fourteen YbCa4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.79–3.96 Å. In the second Yb site, Yb is bonded to four equivalent Ca and eight Yb atoms to form YbCa4Yb8 cuboctahedra that share corners with twelve equivalent YbCa4Yb8 cuboctahedra, edges with eight equivalent CaCa2Yb10 cuboctahedra, edges with sixteen YbCa4Yb8 cuboctahedra, faces with four equivalent CaCa2Yb10 cuboctahedra, and faces with fourteen YbCa4Yb8 cuboctahedra. There are amore »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1227062

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; CaYb3; Ca-Yb

OSTI Identifier:: 1758784

DOI:: https://doi.org/10.17188/1758784

Citation Formats


                    The Materials Project. Materials Data on CaYb3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758784.

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                    The Materials Project. Materials Data on CaYb3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758784

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                    The Materials Project. 2020.  
"Materials Data on CaYb3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758784.  https://www.osti.gov/servlets/purl/1758784. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758784,

  title        = {Materials Data on CaYb3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaYb3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ca is bonded to two equivalent Ca and ten Yb atoms to form CaCa2Yb10 cuboctahedra that share corners with twelve equivalent CaCa2Yb10 cuboctahedra, edges with four equivalent CaCa2Yb10 cuboctahedra, edges with twenty YbCa4Yb8 cuboctahedra, faces with two equivalent CaCa2Yb10 cuboctahedra, and faces with sixteen YbCa4Yb8 cuboctahedra. Both Ca–Ca bond lengths are 3.79 Å. There are a spread of Ca–Yb bond distances ranging from 3.80–3.96 Å. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Ca and eight Yb atoms to form YbCa4Yb8 cuboctahedra that share corners with twelve equivalent YbCa4Yb8 cuboctahedra, edges with eight equivalent CaCa2Yb10 cuboctahedra, edges with sixteen YbCa4Yb8 cuboctahedra, faces with four equivalent CaCa2Yb10 cuboctahedra, and faces with fourteen YbCa4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.79–3.96 Å. In the second Yb site, Yb is bonded to four equivalent Ca and eight Yb atoms to form YbCa4Yb8 cuboctahedra that share corners with twelve equivalent YbCa4Yb8 cuboctahedra, edges with eight equivalent CaCa2Yb10 cuboctahedra, edges with sixteen YbCa4Yb8 cuboctahedra, faces with four equivalent CaCa2Yb10 cuboctahedra, and faces with fourteen YbCa4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.79–3.91 Å. In the third Yb site, Yb is bonded to two equivalent Ca and ten Yb atoms to form YbCa2Yb10 cuboctahedra that share corners with twelve equivalent YbCa2Yb10 cuboctahedra, edges with four equivalent CaCa2Yb10 cuboctahedra, edges with twenty YbCa4Yb8 cuboctahedra, faces with eight equivalent CaCa2Yb10 cuboctahedra, and faces with ten YbCa4Yb8 cuboctahedra. Both Yb–Yb bond lengths are 3.79 Å.},

  doi          = {10.17188/1758784},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1758784

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