Materials Data on Ca(NdS2)2 by Materials Project

doi:10.17188/1207090

Title: Materials Data on Ca(NdS2)2 by Materials Project

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Abstract

CaNd2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent S2- atoms to form distorted CaS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent CaS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.87 Å) and four longer (3.10 Å) Ca–S bond lengths. Nd3+ is bonded to eight equivalent S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent CaS8 hexagonal bipyramids, corners with four equivalent NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with four equivalent CaS8 hexagonal bipyramids, and faces with four equivalent NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.87–3.09 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Nd3+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-35876

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; Ca(NdS2)2; Ca-Nd-S

OSTI Identifier:: 1207090

DOI:: https://doi.org/10.17188/1207090

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                    The Materials Project. Materials Data on Ca(NdS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207090.

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                    The Materials Project. Materials Data on Ca(NdS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207090

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                    The Materials Project. 2020.  
"Materials Data on Ca(NdS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207090.  https://www.osti.gov/servlets/purl/1207090. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1207090,

  title        = {Materials Data on Ca(NdS2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaNd2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent S2- atoms to form distorted CaS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent CaS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.87 Å) and four longer (3.10 Å) Ca–S bond lengths. Nd3+ is bonded to eight equivalent S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent CaS8 hexagonal bipyramids, corners with four equivalent NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with four equivalent CaS8 hexagonal bipyramids, and faces with four equivalent NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.87–3.09 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Nd3+ atoms.},

  doi          = {10.17188/1207090},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1207090

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