Materials Data on Nd3GaNiSe7 by Materials Project

doi:10.17188/1751820

Title: Materials Data on Nd3GaNiSe7 by Materials Project

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Abstract

Nd3NiGaSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.94–3.22 Å. Ni2+ is bonded to six equivalent Se2- atoms to form face-sharing NiSe6 octahedra. There are three shorter (2.55 Å) and three longer (2.69 Å) Ni–Se bond lengths. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.40 Å) and three longer (2.43 Å) Ga–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded to three equivalent Nd3+ and one Ga3+ atom to form distorted corner-sharing SeNd3Ga tetrahedra. In the third Se2- site, Se2- is bonded to three equivalent Nd3+ and two equivalent Ni2+ atoms to form distorted SeNd3Ni2 square pyramids that share corners with two equivalent SeNd3Ni2 square pyramids, corners with three equivalent SeNd3Ga tetrahedra, edges with four equivalent SeNd3Ni2 square pyramids, and faces with two equivalent SeNd3Ni2 square pyramids.

Authors:: The Materials Project

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

Other Number(s):: mp-1190815

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; Nd3GaNiSe7; Ga-Nd-Ni-Se

OSTI Identifier:: 1751820

DOI:: https://doi.org/10.17188/1751820

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                    The Materials Project. Materials Data on Nd3GaNiSe7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751820.

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                    The Materials Project. Materials Data on Nd3GaNiSe7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751820

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                    The Materials Project. 2020.  
"Materials Data on Nd3GaNiSe7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751820.  https://www.osti.gov/servlets/purl/1751820. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1751820,

  title        = {Materials Data on Nd3GaNiSe7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd3NiGaSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.94–3.22 Å. Ni2+ is bonded to six equivalent Se2- atoms to form face-sharing NiSe6 octahedra. There are three shorter (2.55 Å) and three longer (2.69 Å) Ni–Se bond lengths. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.40 Å) and three longer (2.43 Å) Ga–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded to three equivalent Nd3+ and one Ga3+ atom to form distorted corner-sharing SeNd3Ga tetrahedra. In the third Se2- site, Se2- is bonded to three equivalent Nd3+ and two equivalent Ni2+ atoms to form distorted SeNd3Ni2 square pyramids that share corners with two equivalent SeNd3Ni2 square pyramids, corners with three equivalent SeNd3Ga tetrahedra, edges with four equivalent SeNd3Ni2 square pyramids, and faces with two equivalent SeNd3Ni2 square pyramids.},

  doi          = {10.17188/1751820},

  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/10.17188/1751820

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