Materials Data on Ba(PrSe2)2 by Materials Project

doi:10.17188/1206614

Title: Materials Data on Ba(PrSe2)2 by Materials Project

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Abstract

Ba(PrSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent Se2- atoms to form distorted BaSe8 hexagonal bipyramids that share corners with eight equivalent PrSe8 hexagonal bipyramids, edges with four equivalent BaSe8 hexagonal bipyramids, and faces with eight equivalent PrSe8 hexagonal bipyramids. There are four shorter (3.21 Å) and four longer (3.36 Å) Ba–Se bond lengths. Pr3+ is bonded to eight equivalent Se2- atoms to form distorted PrSe8 hexagonal bipyramids that share corners with four equivalent BaSe8 hexagonal bipyramids, corners with four equivalent PrSe8 hexagonal bipyramids, edges with four equivalent PrSe8 hexagonal bipyramids, faces with four equivalent BaSe8 hexagonal bipyramids, and faces with four equivalent PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.35 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Pr3+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-33606

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; Ba(PrSe2)2; Ba-Pr-Se

OSTI Identifier:: 1206614

DOI:: https://doi.org/10.17188/1206614

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                    The Materials Project. Materials Data on Ba(PrSe2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206614.

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                    The Materials Project. Materials Data on Ba(PrSe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206614

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                    The Materials Project. 2020.  
"Materials Data on Ba(PrSe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206614.  https://www.osti.gov/servlets/purl/1206614. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1206614,

  title        = {Materials Data on Ba(PrSe2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(PrSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent Se2- atoms to form distorted BaSe8 hexagonal bipyramids that share corners with eight equivalent PrSe8 hexagonal bipyramids, edges with four equivalent BaSe8 hexagonal bipyramids, and faces with eight equivalent PrSe8 hexagonal bipyramids. There are four shorter (3.21 Å) and four longer (3.36 Å) Ba–Se bond lengths. Pr3+ is bonded to eight equivalent Se2- atoms to form distorted PrSe8 hexagonal bipyramids that share corners with four equivalent BaSe8 hexagonal bipyramids, corners with four equivalent PrSe8 hexagonal bipyramids, edges with four equivalent PrSe8 hexagonal bipyramids, faces with four equivalent BaSe8 hexagonal bipyramids, and faces with four equivalent PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.35 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Pr3+ atoms.},

  doi          = {10.17188/1206614},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1206614

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