Materials Data on Gd3Se3N by Materials Project

doi:10.17188/1711495

Title: Materials Data on Gd3Se3N by Materials Project

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Abstract

Gd3NSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to one N3- and five Se2- atoms to form distorted edge-sharing GdSe5N octahedra. The Gd–N bond length is 2.20 Å. There are a spread of Gd–Se bond distances ranging from 2.89–3.17 Å. In the second Gd3+ site, Gd3+ is bonded in a 1-coordinate geometry to one N3- and six Se2- atoms. The Gd–N bond length is 2.28 Å. There are a spread of Gd–Se bond distances ranging from 2.87–3.27 Å. In the third Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. Both Gd–N bond lengths are 2.36 Å. There are a spread of Gd–Se bond distances ranging from 2.92–3.33 Å. N3- is bonded to four Gd3+ atoms to form NGd4 tetrahedra that share corners with two equivalent SeGd5 square pyramids, corners with two equivalent NGd4 tetrahedra, and edges with three equivalent SeGd5 square pyramids. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Gd3+ atoms to form distorted SeGd5 square pyramids that share corners with two equivalent NGd4more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1193201

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; Gd3Se3N; Gd-N-Se

OSTI Identifier:: 1711495

DOI:: https://doi.org/10.17188/1711495

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                    The Materials Project. Materials Data on Gd3Se3N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711495.

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                    The Materials Project. Materials Data on Gd3Se3N by Materials Project.  United States.  doi:https://doi.org/10.17188/1711495

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                    The Materials Project. 2020.  
"Materials Data on Gd3Se3N by Materials Project".  United States.  doi:https://doi.org/10.17188/1711495.  https://www.osti.gov/servlets/purl/1711495. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1711495,

  title        = {Materials Data on Gd3Se3N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Gd3NSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to one N3- and five Se2- atoms to form distorted edge-sharing GdSe5N octahedra. The Gd–N bond length is 2.20 Å. There are a spread of Gd–Se bond distances ranging from 2.89–3.17 Å. In the second Gd3+ site, Gd3+ is bonded in a 1-coordinate geometry to one N3- and six Se2- atoms. The Gd–N bond length is 2.28 Å. There are a spread of Gd–Se bond distances ranging from 2.87–3.27 Å. In the third Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. Both Gd–N bond lengths are 2.36 Å. There are a spread of Gd–Se bond distances ranging from 2.92–3.33 Å. N3- is bonded to four Gd3+ atoms to form NGd4 tetrahedra that share corners with two equivalent SeGd5 square pyramids, corners with two equivalent NGd4 tetrahedra, and edges with three equivalent SeGd5 square pyramids. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Gd3+ atoms to form distorted SeGd5 square pyramids that share corners with two equivalent NGd4 tetrahedra, edges with four equivalent SeGd5 square pyramids, and edges with three equivalent NGd4 tetrahedra. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Gd3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Gd3+ atoms.},

  doi          = {10.17188/1711495},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1711495

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