Materials Data on Ni11As8 by Materials Project

doi:10.17188/1202353

Title: Materials Data on Ni11As8 by Materials Project

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Abstract

Ni11As8 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are six inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form NiAs5 square pyramids that share corners with four equivalent NiAs5 square pyramids, corners with twelve NiAs5 trigonal bipyramids, edges with two equivalent NiAs6 octahedra, edges with two NiAs5 trigonal bipyramids, and faces with two NiAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.35–2.49 Å. In the second Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form distorted NiAs5 trigonal bipyramids that share corners with three equivalent NiAs6 octahedra, corners with three equivalent NiAs5 square pyramids, corners with eleven NiAs5 trigonal bipyramids, edges with five NiAs5 trigonal bipyramids, and a faceface with one NiAs5 square pyramid. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Ni–As bond distances ranging from 2.38–2.46 Å. In the third Ni2+ site, Ni2+ is bonded to six As+2.75- atoms to form a mixture of face, edge, and corner-sharing NiAs6 octahedra. There are a spread of Ni–As bond distances ranging from 2.47–2.65 Å. In the fourth Ni2+ site, Ni2+ is bonded to five As+2.75-more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-28227

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; Ni11As8; As-Ni

OSTI Identifier:: 1202353

DOI:: https://doi.org/10.17188/1202353

Citation Formats


                    The Materials Project. Materials Data on Ni11As8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202353.

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                    The Materials Project. Materials Data on Ni11As8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202353

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                    The Materials Project. 2020.  
"Materials Data on Ni11As8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202353.  https://www.osti.gov/servlets/purl/1202353. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1202353,

  title        = {Materials Data on Ni11As8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni11As8 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are six inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form NiAs5 square pyramids that share corners with four equivalent NiAs5 square pyramids, corners with twelve NiAs5 trigonal bipyramids, edges with two equivalent NiAs6 octahedra, edges with two NiAs5 trigonal bipyramids, and faces with two NiAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.35–2.49 Å. In the second Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form distorted NiAs5 trigonal bipyramids that share corners with three equivalent NiAs6 octahedra, corners with three equivalent NiAs5 square pyramids, corners with eleven NiAs5 trigonal bipyramids, edges with five NiAs5 trigonal bipyramids, and a faceface with one NiAs5 square pyramid. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Ni–As bond distances ranging from 2.38–2.46 Å. In the third Ni2+ site, Ni2+ is bonded to six As+2.75- atoms to form a mixture of face, edge, and corner-sharing NiAs6 octahedra. There are a spread of Ni–As bond distances ranging from 2.47–2.65 Å. In the fourth Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form distorted NiAs5 trigonal bipyramids that share a cornercorner with one NiAs6 octahedra, corners with three equivalent NiAs5 square pyramids, corners with eleven NiAs5 trigonal bipyramids, an edgeedge with one NiAs5 square pyramid, edges with five NiAs5 trigonal bipyramids, and a faceface with one NiAs6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ni–As bond distances ranging from 2.30–2.49 Å. In the fifth Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form distorted NiAs5 trigonal bipyramids that share corners with three equivalent NiAs6 octahedra, corners with three equivalent NiAs5 square pyramids, corners with eleven NiAs5 trigonal bipyramids, edges with five NiAs5 trigonal bipyramids, and a faceface with one NiAs5 square pyramid. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Ni–As bond distances ranging from 2.39–2.45 Å. In the sixth Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form distorted NiAs5 trigonal bipyramids that share a cornercorner with one NiAs6 octahedra, corners with three equivalent NiAs5 square pyramids, corners with eleven NiAs5 trigonal bipyramids, an edgeedge with one NiAs5 square pyramid, edges with five NiAs5 trigonal bipyramids, and a faceface with one NiAs6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ni–As bond distances ranging from 2.30–2.50 Å. There are five inequivalent As+2.75- sites. In the first As+2.75- site, As+2.75- is bonded in a 7-coordinate geometry to seven Ni2+ atoms. In the second As+2.75- site, As+2.75- is bonded in a 7-coordinate geometry to seven Ni2+ atoms. In the third As+2.75- site, As+2.75- is bonded in a 7-coordinate geometry to seven Ni2+ atoms. In the fourth As+2.75- site, As+2.75- is bonded in a 7-coordinate geometry to seven Ni2+ atoms. In the fifth As+2.75- site, As+2.75- is bonded in a 7-coordinate geometry to seven Ni2+ atoms.},

  doi          = {10.17188/1202353},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202353

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