Materials Data on Al3W3C4 by Materials Project

doi:10.17188/1651596

Title: Materials Data on Al3W3C4 by Materials Project

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Abstract

W3Al2C4Al crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one aluminum molecule and one W3Al2C4 sheet oriented in the (0, 0, 1) direction. In the W3Al2C4 sheet, there are three inequivalent W+2.33+ sites. In the first W+2.33+ site, W+2.33+ is bonded in an L-shaped geometry to two equivalent C4- atoms. Both W–C bond lengths are 2.16 Å. In the second W+2.33+ site, W+2.33+ is bonded to six C4- atoms to form a mixture of distorted edge, face, and corner-sharing WC6 pentagonal pyramids. There are two shorter (2.19 Å) and four longer (2.24 Å) W–C bond lengths. In the third W+2.33+ site, W+2.33+ is bonded to six C4- atoms to form distorted WC6 pentagonal pyramids that share corners with four equivalent AlC6 pentagonal pyramids, corners with eight WC6 pentagonal pyramids, edges with two equivalent AlC6 pentagonal pyramids, edges with four WC6 pentagonal pyramids, and faces with two equivalent WC6 pentagonal pyramids. There are two shorter (2.15 Å) and four longer (2.21 Å) W–C bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six C4- atoms to form distorted AlC6 pentagonal pyramids that share corners with four equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-1228977

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; Al3W3C4; Al-C-W

OSTI Identifier:: 1651596

DOI:: https://doi.org/10.17188/1651596

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                    The Materials Project. Materials Data on Al3W3C4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651596.

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                    The Materials Project. Materials Data on Al3W3C4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651596

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                    The Materials Project. 2020.  
"Materials Data on Al3W3C4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651596.  https://www.osti.gov/servlets/purl/1651596. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1651596,

  title        = {Materials Data on Al3W3C4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {W3Al2C4Al crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one aluminum molecule and one W3Al2C4 sheet oriented in the (0, 0, 1) direction. In the W3Al2C4 sheet, there are three inequivalent W+2.33+ sites. In the first W+2.33+ site, W+2.33+ is bonded in an L-shaped geometry to two equivalent C4- atoms. Both W–C bond lengths are 2.16 Å. In the second W+2.33+ site, W+2.33+ is bonded to six C4- atoms to form a mixture of distorted edge, face, and corner-sharing WC6 pentagonal pyramids. There are two shorter (2.19 Å) and four longer (2.24 Å) W–C bond lengths. In the third W+2.33+ site, W+2.33+ is bonded to six C4- atoms to form distorted WC6 pentagonal pyramids that share corners with four equivalent AlC6 pentagonal pyramids, corners with eight WC6 pentagonal pyramids, edges with two equivalent AlC6 pentagonal pyramids, edges with four WC6 pentagonal pyramids, and faces with two equivalent WC6 pentagonal pyramids. There are two shorter (2.15 Å) and four longer (2.21 Å) W–C bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six C4- atoms to form distorted AlC6 pentagonal pyramids that share corners with four equivalent WC6 pentagonal pyramids, corners with four equivalent AlC6 pentagonal pyramids, edges with two equivalent WC6 pentagonal pyramids, edges with two equivalent AlC6 pentagonal pyramids, and faces with two equivalent AlC6 pentagonal pyramids. There are four shorter (2.17 Å) and two longer (2.36 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a distorted square co-planar geometry to four equivalent C4- atoms. All Al–C bond lengths are 2.11 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to six W+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing CW6 pentagonal pyramids. In the second C4- site, C4- is bonded to six W+2.33+ atoms to form a mixture of distorted edge, face, and corner-sharing CW6 pentagonal pyramids. In the third C4- site, C4- is bonded in a 6-coordinate geometry to two equivalent W+2.33+ and four equivalent Al3+ atoms. In the fourth C4- site, C4- is bonded in a 6-coordinate geometry to six Al3+ atoms.},

  doi          = {10.17188/1651596},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1651596

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