Materials Data on CrGaSe3 by Materials Project

doi:10.17188/1312755

Title: Materials Data on CrGaSe3 by Materials Project

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Abstract

CrGaSe3 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra, edges with four equivalent CrSe6 octahedra, and edges with two equivalent GaSe4 tetrahedra. There are a spread of Cr–Se bond distances ranging from 2.56–2.60 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent CrSe6 octahedra, corners with two equivalent GaSe4 tetrahedra, and edges with two equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Ga–Se bond distances ranging from 2.41–2.47 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeCr3Ga tetrahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one Ga3+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-8829

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; CrGaSe3; Cr-Ga-Se

OSTI Identifier:: 1312755

DOI:: https://doi.org/10.17188/1312755

Citation Formats


                    The Materials Project. Materials Data on CrGaSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1312755.

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                    The Materials Project. Materials Data on CrGaSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1312755

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                    The Materials Project. 2020.  
"Materials Data on CrGaSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1312755.  https://www.osti.gov/servlets/purl/1312755. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1312755,

  title        = {Materials Data on CrGaSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrGaSe3 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra, edges with four equivalent CrSe6 octahedra, and edges with two equivalent GaSe4 tetrahedra. There are a spread of Cr–Se bond distances ranging from 2.56–2.60 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent CrSe6 octahedra, corners with two equivalent GaSe4 tetrahedra, and edges with two equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Ga–Se bond distances ranging from 2.41–2.47 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cr3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeCr3Ga tetrahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one Ga3+ atom.},

  doi          = {10.17188/1312755},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1312755

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