Materials Data on Zr10C9 by Materials Project

doi:10.17188/1283936

Title: Materials Data on Zr10C9 by Materials Project

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Abstract

Zr10C9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Zr+3.60+ sites. In the first Zr+3.60+ site, Zr+3.60+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three ZrC6 octahedra, corners with three equivalent ZrC5 square pyramids, edges with four ZrC6 octahedra, and edges with eight ZrC5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Zr–C bond distances ranging from 2.34–2.42 Å. In the second Zr+3.60+ site, Zr+3.60+ is bonded to five C4- atoms to form ZrC5 square pyramids that share corners with two equivalent ZrC6 octahedra, corners with seven ZrC5 square pyramids, edges with six ZrC6 octahedra, and edges with two ZrC5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Zr–C bond distances ranging from 2.26–2.41 Å. In the third Zr+3.60+ site, Zr+3.60+ is bonded to five C4- atoms to form ZrC5 square pyramids that share a cornercorner with one ZrC6 octahedra, corners with eight ZrC5 square pyramids, edges with five ZrC6 octahedra, and edges with three ZrC5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–C bondmore »« less

Authors:: The Materials Project

Publication Date:: 2017-05-19

Other Number(s):: mp-684623

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; Zr10C9; C-Zr

OSTI Identifier:: 1283936

DOI:: https://doi.org/10.17188/1283936

Citation Formats


                    The Materials Project. Materials Data on Zr10C9 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1283936.

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                    The Materials Project. Materials Data on Zr10C9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283936

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                    The Materials Project. 2017.  
"Materials Data on Zr10C9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283936.  https://www.osti.gov/servlets/purl/1283936. Pub date:Fri May 19 00:00:00 EDT 2017

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@article{osti_1283936,

  title        = {Materials Data on Zr10C9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr10C9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Zr+3.60+ sites. In the first Zr+3.60+ site, Zr+3.60+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three ZrC6 octahedra, corners with three equivalent ZrC5 square pyramids, edges with four ZrC6 octahedra, and edges with eight ZrC5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Zr–C bond distances ranging from 2.34–2.42 Å. In the second Zr+3.60+ site, Zr+3.60+ is bonded to five C4- atoms to form ZrC5 square pyramids that share corners with two equivalent ZrC6 octahedra, corners with seven ZrC5 square pyramids, edges with six ZrC6 octahedra, and edges with two ZrC5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Zr–C bond distances ranging from 2.26–2.41 Å. In the third Zr+3.60+ site, Zr+3.60+ is bonded to five C4- atoms to form ZrC5 square pyramids that share a cornercorner with one ZrC6 octahedra, corners with eight ZrC5 square pyramids, edges with five ZrC6 octahedra, and edges with three ZrC5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–C bond distances ranging from 2.28–2.38 Å. In the fourth Zr+3.60+ site, Zr+3.60+ is bonded to five C4- atoms to form ZrC5 square pyramids that share corners with four ZrC6 octahedra, corners with five ZrC5 square pyramids, edges with four ZrC6 octahedra, and edges with four ZrC5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Zr–C bond distances ranging from 2.24–2.39 Å. In the fifth Zr+3.60+ site, Zr+3.60+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with two equivalent ZrC6 octahedra, corners with four ZrC5 square pyramids, edges with five ZrC6 octahedra, and edges with seven ZrC5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Zr–C bond distances ranging from 2.35–2.41 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to six Zr+3.60+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the second C4- site, C4- is bonded to six Zr+3.60+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the third C4- site, C4- is bonded to six Zr+3.60+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fourth C4- site, C4- is bonded to six Zr+3.60+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth C4- site, C4- is bonded to six Zr+3.60+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.},

  doi          = {10.17188/1283936},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1283936

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