Materials Data on Nd2SO2 by Materials Project

doi:10.17188/1206113

Title: Materials Data on Nd2SO2 by Materials Project

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Abstract

Nd2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Nd–S bond lengths are 3.00 Å. There are three shorter (2.38 Å) and one longer (2.39 Å) Nd–O bond lengths. S2- is bonded to six equivalent Nd3+ atoms to form distorted SNd6 octahedra that share corners with twelve equivalent ONd4 tetrahedra, edges with six equivalent SNd6 octahedra, and edges with six equivalent ONd4 tetrahedra. O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with six equivalent SNd6 octahedra, corners with six equivalent ONd4 tetrahedra, edges with three equivalent SNd6 octahedra, and edges with three equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-3211

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; Nd2SO2; Nd-O-S

OSTI Identifier:: 1206113

DOI:: https://doi.org/10.17188/1206113

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                    The Materials Project. Materials Data on Nd2SO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206113.

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                    The Materials Project. Materials Data on Nd2SO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206113

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                    The Materials Project. 2020.  
"Materials Data on Nd2SO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206113.  https://www.osti.gov/servlets/purl/1206113. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1206113,

  title        = {Materials Data on Nd2SO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Nd–S bond lengths are 3.00 Å. There are three shorter (2.38 Å) and one longer (2.39 Å) Nd–O bond lengths. S2- is bonded to six equivalent Nd3+ atoms to form distorted SNd6 octahedra that share corners with twelve equivalent ONd4 tetrahedra, edges with six equivalent SNd6 octahedra, and edges with six equivalent ONd4 tetrahedra. O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with six equivalent SNd6 octahedra, corners with six equivalent ONd4 tetrahedra, edges with three equivalent SNd6 octahedra, and edges with three equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.},

  doi          = {10.17188/1206113},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1206113

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