Materials Data on Ca2Ga7Au by Materials Project

doi:10.17188/1651514

Title: Materials Data on Ca2Ga7Au by Materials Project

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Abstract

Ca2AuGa7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to four equivalent Au and twelve Ga atoms. All Ca–Au bond lengths are 3.27 Å. There are four shorter (3.28 Å) and eight longer (3.55 Å) Ca–Ga bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.26–3.53 Å. Au is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. There are one shorter (2.52 Å) and four longer (2.66 Å) Au–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted water-like geometry to four Ca, two equivalent Au, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded to four Ca and eight Ga atoms to form a mixture of distorted face and corner-sharing GaCa4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.64–3.02 Å. In the third Ga site, Ga is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-1227436

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; Ca2Ga7Au; Au-Ca-Ga

OSTI Identifier:: 1651514

DOI:: https://doi.org/10.17188/1651514

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                    The Materials Project. Materials Data on Ca2Ga7Au by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651514.

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                    The Materials Project. Materials Data on Ca2Ga7Au by Materials Project.  United States.  doi:https://doi.org/10.17188/1651514

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                    The Materials Project. 2020.  
"Materials Data on Ca2Ga7Au by Materials Project".  United States.  doi:https://doi.org/10.17188/1651514.  https://www.osti.gov/servlets/purl/1651514. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1651514,

  title        = {Materials Data on Ca2Ga7Au by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2AuGa7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to four equivalent Au and twelve Ga atoms. All Ca–Au bond lengths are 3.27 Å. There are four shorter (3.28 Å) and eight longer (3.55 Å) Ca–Ga bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.26–3.53 Å. Au is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. There are one shorter (2.52 Å) and four longer (2.66 Å) Au–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted water-like geometry to four Ca, two equivalent Au, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded to four Ca and eight Ga atoms to form a mixture of distorted face and corner-sharing GaCa4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.64–3.02 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. The Ga–Ga bond length is 2.49 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. In the fifth Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Ca, one Au, and four equivalent Ga atoms.},

  doi          = {10.17188/1651514},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1651514

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