Materials Data on Y3C4 by Materials Project

doi:10.17188/1672842

Title: Materials Data on Y3C4 by Materials Project

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Abstract

Y3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six C+2.25- atoms to form YC6 octahedra that share corners with two equivalent YC6 octahedra, corners with four equivalent YC7 pentagonal bipyramids, and edges with four equivalent YC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.62 Å) Y–C bond lengths. In the second Y3+ site, Y3+ is bonded to six C+2.25- atoms to form YC6 octahedra that share a cornercorner with one YC6 octahedra and edges with four equivalent YC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–C bond distances ranging from 2.36–2.64 Å. In the third Y3+ site, Y3+ is bonded to seven C+2.25- atoms to form distorted YC7 pentagonal bipyramids that share a cornercorner with one YC6 octahedra, corners with two equivalent YC7 pentagonal bipyramids, edges with three YC6 octahedra, edges with two equivalent YC7 pentagonal bipyramids, and faces with two equivalent YC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–C bond distances ranging from 2.50–2.78more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1200613

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; Y3C4; C-Y

OSTI Identifier:: 1672842

DOI:: https://doi.org/10.17188/1672842

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                    The Materials Project. Materials Data on Y3C4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672842.

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                    The Materials Project. Materials Data on Y3C4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672842

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                    The Materials Project. 2020.  
"Materials Data on Y3C4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672842.  https://www.osti.gov/servlets/purl/1672842. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1672842,

  title        = {Materials Data on Y3C4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Y3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six C+2.25- atoms to form YC6 octahedra that share corners with two equivalent YC6 octahedra, corners with four equivalent YC7 pentagonal bipyramids, and edges with four equivalent YC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.62 Å) Y–C bond lengths. In the second Y3+ site, Y3+ is bonded to six C+2.25- atoms to form YC6 octahedra that share a cornercorner with one YC6 octahedra and edges with four equivalent YC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–C bond distances ranging from 2.36–2.64 Å. In the third Y3+ site, Y3+ is bonded to seven C+2.25- atoms to form distorted YC7 pentagonal bipyramids that share a cornercorner with one YC6 octahedra, corners with two equivalent YC7 pentagonal bipyramids, edges with three YC6 octahedra, edges with two equivalent YC7 pentagonal bipyramids, and faces with two equivalent YC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–C bond distances ranging from 2.50–2.78 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven C+2.25- atoms. There are a spread of Y–C bond distances ranging from 2.36–2.86 Å. There are seven inequivalent C+2.25- sites. In the first C+2.25- site, C+2.25- is bonded to six Y3+ atoms to form CY6 octahedra that share corners with nine CY6 octahedra and edges with eight CY5C octahedra. The corner-sharing octahedra tilt angles range from 0–85°. In the second C+2.25- site, C+2.25- is bonded to six Y3+ atoms to form a mixture of corner and edge-sharing CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third C+2.25- site, C+2.25- is bonded to six Y3+ atoms to form a mixture of corner and edge-sharing CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both C–Y bond lengths are 2.36 Å. In the fourth C+2.25- site, C+2.25- is bonded to six Y3+ atoms to form a mixture of corner and edge-sharing CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of C–Y bond distances ranging from 2.36–2.64 Å. In the fifth C+2.25- site, C+2.25- is bonded to five Y3+ and one C+2.25- atom to form a mixture of corner and edge-sharing CY5C octahedra. The corner-sharing octahedra tilt angles range from 3–85°. The C–C bond length is 1.35 Å. In the sixth C+2.25- site, C+2.25- is bonded in a 2-coordinate geometry to four equivalent Y3+ and two equivalent C+2.25- atoms. In the seventh C+2.25- site, C+2.25- is bonded in a 6-coordinate geometry to five Y3+ and one C+2.25- atom. The C–C bond length is 1.30 Å.},

  doi          = {10.17188/1672842},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1672842

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