Materials Data on Sm(PIr)2 by Materials Project

doi:10.17188/1653913

Title: Materials Data on Sm(PIr)2 by Materials Project

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Abstract

SmIr2P2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight Ir and eight P atoms. There are four shorter (3.19 Å) and four longer (3.24 Å) Sm–Ir bond lengths. There are four shorter (3.12 Å) and four longer (3.15 Å) Sm–P bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Sm and four equivalent P atoms to form a mixture of distorted edge and face-sharing IrSm4P4 cuboctahedra. All Ir–P bond lengths are 2.48 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Sm and five P atoms. There are four shorter (2.35 Å) and one longer (2.37 Å) Ir–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Sm and five Ir atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-1095072

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; Sm(PIr)2; Ir-P-Sm

OSTI Identifier:: 1653913

DOI:: https://doi.org/10.17188/1653913

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                    The Materials Project. Materials Data on Sm(PIr)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1653913.

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                    The Materials Project. Materials Data on Sm(PIr)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1653913

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                    The Materials Project. 2020.  
"Materials Data on Sm(PIr)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1653913.  https://www.osti.gov/servlets/purl/1653913. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1653913,

  title        = {Materials Data on Sm(PIr)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SmIr2P2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight Ir and eight P atoms. There are four shorter (3.19 Å) and four longer (3.24 Å) Sm–Ir bond lengths. There are four shorter (3.12 Å) and four longer (3.15 Å) Sm–P bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Sm and four equivalent P atoms to form a mixture of distorted edge and face-sharing IrSm4P4 cuboctahedra. All Ir–P bond lengths are 2.48 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Sm and five P atoms. There are four shorter (2.35 Å) and one longer (2.37 Å) Ir–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Sm and five Ir atoms.},

  doi          = {10.17188/1653913},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1653913

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