Materials Data on Y4C7 by Materials Project

doi:10.17188/1708390

Title: Materials Data on Y4C7 by Materials Project

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Abstract

Y4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six C+1.71- atoms to form distorted YC6 octahedra that share corners with two equivalent YC7 octahedra and edges with seven YC6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–C bond distances ranging from 2.52–2.65 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight C+1.71- atoms. There are a spread of Y–C bond distances ranging from 2.43–2.70 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to nine C+1.71- atoms. There are a spread of Y–C bond distances ranging from 2.41–2.94 Å. In the fourth Y3+ site, Y3+ is bonded to seven C+1.71- atoms to form distorted YC7 octahedra that share corners with two equivalent YC6 octahedra, a cornercorner with one CY4C trigonal bipyramid, and edges with five YC6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–C bond distances ranging from 2.48–3.06 Å. There are seven inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded in a 6-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1200885

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; Y4C7; C-Y

OSTI Identifier:: 1708390

DOI:: https://doi.org/10.17188/1708390

Citation Formats


                    The Materials Project. Materials Data on Y4C7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1708390.

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                    The Materials Project. Materials Data on Y4C7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708390

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                    The Materials Project. 2020.  
"Materials Data on Y4C7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708390.  https://www.osti.gov/servlets/purl/1708390. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1708390,

  title        = {Materials Data on Y4C7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Y4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six C+1.71- atoms to form distorted YC6 octahedra that share corners with two equivalent YC7 octahedra and edges with seven YC6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–C bond distances ranging from 2.52–2.65 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight C+1.71- atoms. There are a spread of Y–C bond distances ranging from 2.43–2.70 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to nine C+1.71- atoms. There are a spread of Y–C bond distances ranging from 2.41–2.94 Å. In the fourth Y3+ site, Y3+ is bonded to seven C+1.71- atoms to form distorted YC7 octahedra that share corners with two equivalent YC6 octahedra, a cornercorner with one CY4C trigonal bipyramid, and edges with five YC6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–C bond distances ranging from 2.48–3.06 Å. There are seven inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded in a 6-coordinate geometry to four Y3+ and two C+1.71- atoms. Both C–C bond lengths are 1.33 Å. In the second C+1.71- site, C+1.71- is bonded in a 4-coordinate geometry to three Y3+ and two C+1.71- atoms. There is one shorter (1.32 Å) and one longer (1.35 Å) C–C bond length. In the third C+1.71- site, C+1.71- is bonded to six Y3+ atoms to form CY6 octahedra that share a cornercorner with one CY4C trigonal bipyramid, edges with six CY6 octahedra, and edges with two equivalent CY4C trigonal bipyramids. In the fourth C+1.71- site, C+1.71- is bonded in a 4-coordinate geometry to four Y3+ and one C+1.71- atom. In the fifth C+1.71- site, C+1.71- is bonded in a 5-coordinate geometry to four Y3+ and one C+1.71- atom. In the sixth C+1.71- site, C+1.71- is bonded to four Y3+ and one C+1.71- atom to form distorted CY4C trigonal bipyramids that share a cornercorner with one YC7 octahedra, corners with five CY6 octahedra, corners with two equivalent CY4C trigonal bipyramids, and edges with three CY6 octahedra. The corner-sharing octahedra tilt angles range from 2–96°. In the seventh C+1.71- site, C+1.71- is bonded to five Y3+ and one C+1.71- atom to form distorted CY5C octahedra that share corners with four equivalent CY4C trigonal bipyramids, edges with four CY6 octahedra, and an edgeedge with one CY4C trigonal bipyramid.},

  doi          = {10.17188/1708390},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1708390

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