Materials Data on BaPr2CoS5 by Materials Project

doi:10.17188/1191868

Title: Materials Data on BaPr2CoS5 by Materials Project

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Abstract

BaPr2CoS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.41 Å) Ba–S bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.07 Å. Co2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Co–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent Pr3+, and one Co2+ atom to form a mixture of distorted face, edge, and corner-sharing SBa2Pr3Co octahedra. The corner-sharing octahedra tilt angles range from 32–63°. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form SBa2Pr4 octahedra that share corners with twenty-two SBa2Pr4 octahedra and faces with eight equivalent SBa2Pr3Co octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-16451

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; BaPr2CoS5; Ba-Co-Pr-S

OSTI Identifier:: 1191868

DOI:: https://doi.org/10.17188/1191868

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                    The Materials Project. Materials Data on BaPr2CoS5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191868.

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                    The Materials Project. Materials Data on BaPr2CoS5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191868

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                    The Materials Project. 2020.  
"Materials Data on BaPr2CoS5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191868.  https://www.osti.gov/servlets/purl/1191868. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1191868,

  title        = {Materials Data on BaPr2CoS5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaPr2CoS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.41 Å) Ba–S bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.83–3.07 Å. Co2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Co–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent Pr3+, and one Co2+ atom to form a mixture of distorted face, edge, and corner-sharing SBa2Pr3Co octahedra. The corner-sharing octahedra tilt angles range from 32–63°. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form SBa2Pr4 octahedra that share corners with twenty-two SBa2Pr4 octahedra and faces with eight equivalent SBa2Pr3Co octahedra. The corner-sharing octahedra tilt angles range from 0–63°.},

  doi          = {10.17188/1191868},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1191868

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