Materials Data on NaNd2Se3 by Materials Project

doi:10.17188/1732805

Title: Materials Data on NaNd2Se3 by Materials Project

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Abstract

NaNd2Se3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent NdSe6 octahedra, edges with two equivalent NaSe6 octahedra, and edges with ten equivalent NdSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.00 Å) and four longer (3.01 Å) Na–Se bond lengths. Nd+2.50+ is bonded to six Se2- atoms to form NdSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent NdSe6 octahedra, edges with five equivalent NaSe6 octahedra, and edges with seven equivalent NdSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nd–Se bond distances ranging from 2.98–3.02 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and four equivalent Nd+2.50+ atoms to form a mixture of edge and corner-sharing SeNa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to two equivalent Na1+ and four equivalent Nd+2.50+ atoms to form a mixture of edge and corner-sharing SeNa2Nd4more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1220968

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; NaNd2Se3; Na-Nd-Se

OSTI Identifier:: 1732805

DOI:: https://doi.org/10.17188/1732805

Citation Formats


                    The Materials Project. Materials Data on NaNd2Se3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732805.

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                    The Materials Project. Materials Data on NaNd2Se3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732805

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                    The Materials Project. 2020.  
"Materials Data on NaNd2Se3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732805.  https://www.osti.gov/servlets/purl/1732805. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1732805,

  title        = {Materials Data on NaNd2Se3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaNd2Se3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent NdSe6 octahedra, edges with two equivalent NaSe6 octahedra, and edges with ten equivalent NdSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.00 Å) and four longer (3.01 Å) Na–Se bond lengths. Nd+2.50+ is bonded to six Se2- atoms to form NdSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent NdSe6 octahedra, edges with five equivalent NaSe6 octahedra, and edges with seven equivalent NdSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nd–Se bond distances ranging from 2.98–3.02 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and four equivalent Nd+2.50+ atoms to form a mixture of edge and corner-sharing SeNa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to two equivalent Na1+ and four equivalent Nd+2.50+ atoms to form a mixture of edge and corner-sharing SeNa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},

  doi          = {10.17188/1732805},

  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/10.17188/1732805

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