Materials Data on Ca3(AlGe)2 by Materials Project

doi:10.17188/1187276

Title: Materials Data on Ca3(AlGe)2 by Materials Project

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Abstract

Ca3(AlGe)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight equivalent Al and four equivalent Ge atoms to form a mixture of edge and face-sharing CaAl8Ge4 cuboctahedra. All Ca–Al bond lengths are 3.33 Å. All Ca–Ge bond lengths are 3.56 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Ge atoms. Both Ca–Al bond lengths are 3.17 Å. There are one shorter (3.14 Å) and four longer (3.16 Å) Ca–Ge bond lengths. Al is bonded in a 2-coordinate geometry to six Ca, one Al, and two equivalent Ge atoms. The Al–Al bond length is 2.54 Å. Both Al–Ge bond lengths are 2.53 Å. Ge is bonded in a 7-coordinate geometry to seven Ca and two equivalent Al atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-10670

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; Ca3(AlGe)2; Al-Ca-Ge

OSTI Identifier:: 1187276

DOI:: https://doi.org/10.17188/1187276

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                    The Materials Project. Materials Data on Ca3(AlGe)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187276.

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                    The Materials Project. Materials Data on Ca3(AlGe)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187276

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                    The Materials Project. 2020.  
"Materials Data on Ca3(AlGe)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187276.  https://www.osti.gov/servlets/purl/1187276. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1187276,

  title        = {Materials Data on Ca3(AlGe)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3(AlGe)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight equivalent Al and four equivalent Ge atoms to form a mixture of edge and face-sharing CaAl8Ge4 cuboctahedra. All Ca–Al bond lengths are 3.33 Å. All Ca–Ge bond lengths are 3.56 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Ge atoms. Both Ca–Al bond lengths are 3.17 Å. There are one shorter (3.14 Å) and four longer (3.16 Å) Ca–Ge bond lengths. Al is bonded in a 2-coordinate geometry to six Ca, one Al, and two equivalent Ge atoms. The Al–Al bond length is 2.54 Å. Both Al–Ge bond lengths are 2.53 Å. Ge is bonded in a 7-coordinate geometry to seven Ca and two equivalent Al atoms.},

  doi          = {10.17188/1187276},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1187276

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