Materials Data on Ca5(AlBi3)2 by Materials Project

doi:10.17188/1202207

Title: Materials Data on Ca5(AlBi3)2 by Materials Project

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Abstract

Ca5Al2Bi6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to two equivalent Al and seven Bi atoms. Both Ca–Al bond lengths are 3.60 Å. There are a spread of Ca–Bi bond distances ranging from 3.30–3.57 Å. In the second Ca site, Ca is bonded to six Bi atoms to form CaBi6 octahedra that share corners with six CaBi6 octahedra, corners with four equivalent AlCa2Bi4 tetrahedra, edges with two equivalent CaBi6 octahedra, edges with two equivalent AlCa2Bi4 tetrahedra, and faces with two equivalent CaBi6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Ca–Bi bond distances ranging from 3.26–3.33 Å. In the third Ca site, Ca is bonded to six Bi atoms to form CaBi6 octahedra that share corners with four equivalent CaBi6 octahedra, edges with two equivalent CaBi6 octahedra, and edges with four equivalent AlCa2Bi4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are four shorter (3.20 Å) and two longer (3.22 Å) Ca–Bi bond lengths. Al is bonded to two equivalent Ca and four Bi atoms to form distorted AlCa2Bi4 tetrahedramore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-28088

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; Ca5(AlBi3)2; Al-Bi-Ca

OSTI Identifier:: 1202207

DOI:: https://doi.org/10.17188/1202207

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                    The Materials Project. Materials Data on Ca5(AlBi3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202207.

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                    The Materials Project. Materials Data on Ca5(AlBi3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202207

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                    The Materials Project. 2020.  
"Materials Data on Ca5(AlBi3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202207.  https://www.osti.gov/servlets/purl/1202207. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1202207,

  title        = {Materials Data on Ca5(AlBi3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca5Al2Bi6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to two equivalent Al and seven Bi atoms. Both Ca–Al bond lengths are 3.60 Å. There are a spread of Ca–Bi bond distances ranging from 3.30–3.57 Å. In the second Ca site, Ca is bonded to six Bi atoms to form CaBi6 octahedra that share corners with six CaBi6 octahedra, corners with four equivalent AlCa2Bi4 tetrahedra, edges with two equivalent CaBi6 octahedra, edges with two equivalent AlCa2Bi4 tetrahedra, and faces with two equivalent CaBi6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Ca–Bi bond distances ranging from 3.26–3.33 Å. In the third Ca site, Ca is bonded to six Bi atoms to form CaBi6 octahedra that share corners with four equivalent CaBi6 octahedra, edges with two equivalent CaBi6 octahedra, and edges with four equivalent AlCa2Bi4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are four shorter (3.20 Å) and two longer (3.22 Å) Ca–Bi bond lengths. Al is bonded to two equivalent Ca and four Bi atoms to form distorted AlCa2Bi4 tetrahedra that share corners with four equivalent CaBi6 octahedra, corners with two equivalent BiCa6Al pentagonal bipyramids, edges with four CaBi6 octahedra, an edgeedge with one BiCa6Al pentagonal bipyramid, and edges with two equivalent AlCa2Bi4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Al–Bi bond distances ranging from 2.82–2.91 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to four Ca and two equivalent Al atoms. In the second Bi site, Bi is bonded to six Ca and one Al atom to form distorted BiCa6Al pentagonal bipyramids that share corners with four equivalent BiCa6Al pentagonal bipyramids, corners with two equivalent AlCa2Bi4 tetrahedra, edges with two equivalent BiCa6Al pentagonal bipyramids, an edgeedge with one AlCa2Bi4 tetrahedra, and faces with two equivalent BiCa6Al pentagonal bipyramids. In the third Bi site, Bi is bonded in a 7-coordinate geometry to six Ca, one Al, and one Bi atom. The Bi–Bi bond length is 3.14 Å.},

  doi          = {10.17188/1202207},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202207

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