Materials Data on Th2Al2C3 by Materials Project

doi:10.17188/1275156

Title: Materials Data on Th2Al2C3 by Materials Project

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Abstract

Th2Al2C3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Th is bonded to six C atoms to form a mixture of distorted corner and edge-sharing ThC6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Th–C bond distances ranging from 2.57–2.79 Å. Al is bonded in a trigonal non-coplanar geometry to three C atoms. There are one shorter (1.97 Å) and two longer (2.13 Å) Al–C bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to four equivalent Th and two equivalent Al atoms to form a mixture of distorted corner and edge-sharing CTh4Al2 octahedra. The corner-sharing octahedra tilt angles range from 20–62°. In the second C site, C is bonded to four equivalent Th and two equivalent Al atoms to form a mixture of corner and edge-sharing CTh4Al2 octahedra. The corner-sharing octahedra tilt angles range from 22–62°.

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-569564

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; Th2Al2C3; Al-C-Th

OSTI Identifier:: 1275156

DOI:: https://doi.org/10.17188/1275156

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                    The Materials Project. Materials Data on Th2Al2C3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275156.

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                    The Materials Project. Materials Data on Th2Al2C3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275156

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                    The Materials Project. 2020.  
"Materials Data on Th2Al2C3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275156.  https://www.osti.gov/servlets/purl/1275156. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1275156,

  title        = {Materials Data on Th2Al2C3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Th2Al2C3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Th is bonded to six C atoms to form a mixture of distorted corner and edge-sharing ThC6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Th–C bond distances ranging from 2.57–2.79 Å. Al is bonded in a trigonal non-coplanar geometry to three C atoms. There are one shorter (1.97 Å) and two longer (2.13 Å) Al–C bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to four equivalent Th and two equivalent Al atoms to form a mixture of distorted corner and edge-sharing CTh4Al2 octahedra. The corner-sharing octahedra tilt angles range from 20–62°. In the second C site, C is bonded to four equivalent Th and two equivalent Al atoms to form a mixture of corner and edge-sharing CTh4Al2 octahedra. The corner-sharing octahedra tilt angles range from 22–62°.},

  doi          = {10.17188/1275156},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1275156

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