Materials Data on Ca3Ga5 by Materials Project

doi:10.17188/1204880

Title: Materials Data on Ca3Ga5 by Materials Project

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Abstract

Ca3Ga5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.17–3.29 Å. In the second Ca site, Ca is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.13–3.42 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. There are two shorter (2.64 Å) and one longer (2.78 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. The Ga–Ga bond length is 2.70 Å.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-30473

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; Ca3Ga5; Ca-Ga

OSTI Identifier:: 1204880

DOI:: https://doi.org/10.17188/1204880

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                    The Materials Project. Materials Data on Ca3Ga5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204880.

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                    The Materials Project. Materials Data on Ca3Ga5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204880

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                    The Materials Project. 2020.  
"Materials Data on Ca3Ga5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204880.  https://www.osti.gov/servlets/purl/1204880. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1204880,

  title        = {Materials Data on Ca3Ga5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3Ga5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.17–3.29 Å. In the second Ca site, Ca is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.13–3.42 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. There are two shorter (2.64 Å) and one longer (2.78 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. The Ga–Ga bond length is 2.70 Å.},

  doi          = {10.17188/1204880},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204880

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