Materials Data on Th2Ru6C5 by Materials Project

doi:10.17188/1266940

Title: Materials Data on Th2Ru6C5 by Materials Project

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Abstract

Th2Ru6C5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Th4+ is bonded in a 6-coordinate geometry to six equivalent C4- atoms. There are two shorter (2.69 Å) and four longer (2.87 Å) Th–C bond lengths. There are three inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a distorted T-shaped geometry to three C4- atoms. There are one shorter (2.04 Å) and two longer (2.09 Å) Ru–C bond lengths. In the second Ru2+ site, Ru2+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Ru–C bond lengths are 2.14 Å. In the third Ru2+ site, Ru2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Ru–C bond lengths are 2.10 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ru2+ atoms to form corner-sharing CRu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded in a 7-coordinate geometry to three equivalent Th4+, three Ru2+, and one C4- atom. The C–C bond length is 1.43 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-5439

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; Th2Ru6C5; C-Ru-Th

OSTI Identifier:: 1266940

DOI:: https://doi.org/10.17188/1266940

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                    The Materials Project. Materials Data on Th2Ru6C5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266940.

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                    The Materials Project. Materials Data on Th2Ru6C5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266940

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                    The Materials Project. 2020.  
"Materials Data on Th2Ru6C5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266940.  https://www.osti.gov/servlets/purl/1266940. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1266940,

  title        = {Materials Data on Th2Ru6C5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Th2Ru6C5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Th4+ is bonded in a 6-coordinate geometry to six equivalent C4- atoms. There are two shorter (2.69 Å) and four longer (2.87 Å) Th–C bond lengths. There are three inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a distorted T-shaped geometry to three C4- atoms. There are one shorter (2.04 Å) and two longer (2.09 Å) Ru–C bond lengths. In the second Ru2+ site, Ru2+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Ru–C bond lengths are 2.14 Å. In the third Ru2+ site, Ru2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Ru–C bond lengths are 2.10 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ru2+ atoms to form corner-sharing CRu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded in a 7-coordinate geometry to three equivalent Th4+, three Ru2+, and one C4- atom. The C–C bond length is 1.43 Å.},

  doi          = {10.17188/1266940},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1266940

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