Materials Data on Ca11Ga7 by Materials Project

doi:10.17188/1204881

Title: Materials Data on Ca11Ga7 by Materials Project

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Abstract

Ca11Ga7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted octahedral geometry to six equivalent Ga atoms. All Ca–Ga bond lengths are 3.53 Å. In the second Ca site, Ca is bonded in a cuboctahedral geometry to twelve equivalent Ca atoms. All Ca–Ca bond lengths are 3.82 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.21 Å) and three longer (3.29 Å) Ca–Ga bond lengths. In the fourth Ca site, Ca is bonded in a distorted square co-planar geometry to one Ca and four Ga atoms. There are two shorter (3.12 Å) and two longer (3.26 Å) Ca–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-30474

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; Ca11Ga7; Ca-Ga

OSTI Identifier:: 1204881

DOI:: https://doi.org/10.17188/1204881

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                    The Materials Project. Materials Data on Ca11Ga7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204881.

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                    The Materials Project. Materials Data on Ca11Ga7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204881

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                    The Materials Project. 2020.  
"Materials Data on Ca11Ga7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204881.  https://www.osti.gov/servlets/purl/1204881. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1204881,

  title        = {Materials Data on Ca11Ga7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca11Ga7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted octahedral geometry to six equivalent Ga atoms. All Ca–Ga bond lengths are 3.53 Å. In the second Ca site, Ca is bonded in a cuboctahedral geometry to twelve equivalent Ca atoms. All Ca–Ca bond lengths are 3.82 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.21 Å) and three longer (3.29 Å) Ca–Ga bond lengths. In the fourth Ca site, Ca is bonded in a distorted square co-planar geometry to one Ca and four Ga atoms. There are two shorter (3.12 Å) and two longer (3.26 Å) Ca–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å.},

  doi          = {10.17188/1204881},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1204881

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