Materials Data on DyGaSe3 by Materials Project

doi:10.17188/1751850

Title: Materials Data on DyGaSe3 by Materials Project

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Abstract

DyGaSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share corners with eight equivalent GaSe5 square pyramids, edges with six equivalent DySe7 pentagonal bipyramids, and a faceface with one GaSe5 square pyramid. There are a spread of Dy–Se bond distances ranging from 2.82–2.99 Å. Ga3+ is bonded to five Se2- atoms to form distorted GaSe5 square pyramids that share corners with eight equivalent DySe7 pentagonal bipyramids, edges with two equivalent GaSe5 square pyramids, and a faceface with one DySe7 pentagonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.46–2.88 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Dy3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeDy3Ga trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Dy3+ and two equivalent Ga3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1225852

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; DyGaSe3; Dy-Ga-Se

OSTI Identifier:: 1751850

DOI:: https://doi.org/10.17188/1751850

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                    The Materials Project. Materials Data on DyGaSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751850.

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                    The Materials Project. Materials Data on DyGaSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751850

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                    The Materials Project. 2020.  
"Materials Data on DyGaSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751850.  https://www.osti.gov/servlets/purl/1751850. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1751850,

  title        = {Materials Data on DyGaSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {DyGaSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share corners with eight equivalent GaSe5 square pyramids, edges with six equivalent DySe7 pentagonal bipyramids, and a faceface with one GaSe5 square pyramid. There are a spread of Dy–Se bond distances ranging from 2.82–2.99 Å. Ga3+ is bonded to five Se2- atoms to form distorted GaSe5 square pyramids that share corners with eight equivalent DySe7 pentagonal bipyramids, edges with two equivalent GaSe5 square pyramids, and a faceface with one DySe7 pentagonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.46–2.88 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Dy3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeDy3Ga trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Dy3+ and two equivalent Ga3+ atoms.},

  doi          = {10.17188/1751850},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1751850

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