Materials Data on Ca4Ni3C5 by Materials Project

doi:10.17188/1202805

Title: Materials Data on Ca4Ni3C5 by Materials Project

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Abstract

Ca4Ni3C5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five C+2.80- atoms. There are a spread of Ca–C bond distances ranging from 2.55–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five C+2.80- atoms. There are a spread of Ca–C bond distances ranging from 2.56–2.78 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a linear geometry to two C+2.80- atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Ni–C bond length. In the second Ni2+ site, Ni2+ is bonded in a linear geometry to two equivalent C+2.80- atoms. Both Ni–C bond lengths are 1.88 Å. There are three inequivalent C+2.80- sites. In the first C+2.80- site, C+2.80- is bonded in a 6-coordinate geometry to four Ca2+, one Ni2+, and one C+2.80- atom. The C–C bond length is 1.30 Å. In the second C+2.80- site, C+2.80- is bonded to two equivalent Ca2+ and four Ni2+ atoms to form corner-sharing CCa2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-28742

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; Ca4Ni3C5; C-Ca-Ni

OSTI Identifier:: 1202805

DOI:: https://doi.org/10.17188/1202805

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                    The Materials Project. Materials Data on Ca4Ni3C5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202805.

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                    The Materials Project. Materials Data on Ca4Ni3C5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202805

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                    The Materials Project. 2020.  
"Materials Data on Ca4Ni3C5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202805.  https://www.osti.gov/servlets/purl/1202805. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1202805,

  title        = {Materials Data on Ca4Ni3C5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca4Ni3C5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five C+2.80- atoms. There are a spread of Ca–C bond distances ranging from 2.55–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five C+2.80- atoms. There are a spread of Ca–C bond distances ranging from 2.56–2.78 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a linear geometry to two C+2.80- atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Ni–C bond length. In the second Ni2+ site, Ni2+ is bonded in a linear geometry to two equivalent C+2.80- atoms. Both Ni–C bond lengths are 1.88 Å. There are three inequivalent C+2.80- sites. In the first C+2.80- site, C+2.80- is bonded in a 6-coordinate geometry to four Ca2+, one Ni2+, and one C+2.80- atom. The C–C bond length is 1.30 Å. In the second C+2.80- site, C+2.80- is bonded to two equivalent Ca2+ and four Ni2+ atoms to form corner-sharing CCa2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the third C+2.80- site, C+2.80- is bonded to five Ca2+ and one C+2.80- atom to form distorted CCa5C octahedra that share corners with two equivalent CCa2Ni4 octahedra and edges with four equivalent CCa5C octahedra. The corner-sharing octahedral tilt angles are 64°.},

  doi          = {10.17188/1202805},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202805

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