Materials Data on Ca(SmS2)2 by Materials Project

doi:10.17188/1207132

Title: Materials Data on Ca(SmS2)2 by Materials Project

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Abstract

CaSm2S4 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 SmS8 hexagonal bipyramids, edges with four equivalent CaS8 hexagonal bipyramids, and faces with eight equivalent SmS8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (3.08 Å) Ca–S bond lengths. Sm3+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent CaS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with four equivalent CaS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.83–3.06 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Sm3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-36100

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(SmS2)2; Ca-S-Sm

OSTI Identifier:: 1207132

DOI:: https://doi.org/10.17188/1207132

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                    The Materials Project. Materials Data on Ca(SmS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207132.

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                    The Materials Project. Materials Data on Ca(SmS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207132

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                    The Materials Project. 2020.  
"Materials Data on Ca(SmS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207132.  https://www.osti.gov/servlets/purl/1207132. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1207132,

  title        = {Materials Data on Ca(SmS2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaSm2S4 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 SmS8 hexagonal bipyramids, edges with four equivalent CaS8 hexagonal bipyramids, and faces with eight equivalent SmS8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (3.08 Å) Ca–S bond lengths. Sm3+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent CaS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with four equivalent CaS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.83–3.06 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Sm3+ atoms.},

  doi          = {10.17188/1207132},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1207132

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