Materials Data on Dy3GaNiSe7 by Materials Project

doi:10.17188/1711034

Title: Materials Data on Dy3GaNiSe7 by Materials Project

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Abstract

Dy3NiGaSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.86–3.17 Å. Ni2+ is bonded to six equivalent Se2- atoms to form face-sharing NiSe6 octahedra. There are three shorter (2.54 Å) and three longer (2.67 Å) Ni–Se bond lengths. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.41 Å) and three longer (2.42 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 Dy3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded to three equivalent Dy3+ and one Ga3+ atom to form distorted corner-sharing SeDy3Ga tetrahedra. In the third Se2- site, Se2- is bonded to three equivalent Dy3+ and two equivalent Ni2+ atoms to form distorted SeDy3Ni2 square pyramids that share corners with two equivalent SeDy3Ni2 square pyramids, corners with three equivalent SeDy3Ga tetrahedra, edges with four equivalent SeDy3Ni2 square pyramids, and faces with two equivalent SeDy3Ni2 square pyramids.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1191327

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; Dy3GaNiSe7; Dy-Ga-Ni-Se

OSTI Identifier:: 1711034

DOI:: https://doi.org/10.17188/1711034

Citation Formats


                    The Materials Project. Materials Data on Dy3GaNiSe7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1711034.

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                    The Materials Project. Materials Data on Dy3GaNiSe7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711034

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                    The Materials Project. 2019.  
"Materials Data on Dy3GaNiSe7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711034.  https://www.osti.gov/servlets/purl/1711034. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1711034,

  title        = {Materials Data on Dy3GaNiSe7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Dy3NiGaSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.86–3.17 Å. Ni2+ is bonded to six equivalent Se2- atoms to form face-sharing NiSe6 octahedra. There are three shorter (2.54 Å) and three longer (2.67 Å) Ni–Se bond lengths. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.41 Å) and three longer (2.42 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 Dy3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded to three equivalent Dy3+ and one Ga3+ atom to form distorted corner-sharing SeDy3Ga tetrahedra. In the third Se2- site, Se2- is bonded to three equivalent Dy3+ and two equivalent Ni2+ atoms to form distorted SeDy3Ni2 square pyramids that share corners with two equivalent SeDy3Ni2 square pyramids, corners with three equivalent SeDy3Ga tetrahedra, edges with four equivalent SeDy3Ni2 square pyramids, and faces with two equivalent SeDy3Ni2 square pyramids.},

  doi          = {10.17188/1711034},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1711034

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