Materials Data on LiDySe2 by Materials Project

doi:10.17188/1207037

Title: Materials Data on LiDySe2 by Materials Project

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Abstract

LiDySe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent DySe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent DySe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.85 Å) and two longer (2.93 Å) Li–Se bond lengths. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent DySe6 octahedra, edges with four equivalent DySe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.85 Å) and two longer (2.86 Å) Dy–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SeLi3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.85 Å) and one longer (2.86 Å) Se–Dy bond lengths. In the second Se2- site, Se2- is bonded tomore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-35717

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; LiDySe2; Dy-Li-Se

OSTI Identifier:: 1207037

DOI:: https://doi.org/10.17188/1207037

Citation Formats


                    The Materials Project. Materials Data on LiDySe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207037.

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                    The Materials Project. Materials Data on LiDySe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207037

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                    The Materials Project. 2020.  
"Materials Data on LiDySe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207037.  https://www.osti.gov/servlets/purl/1207037. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1207037,

  title        = {Materials Data on LiDySe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiDySe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent DySe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent DySe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.85 Å) and two longer (2.93 Å) Li–Se bond lengths. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent DySe6 octahedra, edges with four equivalent DySe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.85 Å) and two longer (2.86 Å) Dy–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SeLi3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.85 Å) and one longer (2.86 Å) Se–Dy bond lengths. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SeLi3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SeLi3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.85 Å) and one longer (2.86 Å) Se–Dy bond lengths. In the fourth Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SeLi3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Dy3+ atoms to form a mixture of corner and edge-sharing SeLi3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.85 Å) and one longer (2.93 Å) Se–Li bond lengths. There are two shorter (2.85 Å) and one longer (2.86 Å) Se–Dy bond lengths.},

  doi          = {10.17188/1207037},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1207037

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