Materials Data on Ce3(P3Pd10)2 by Materials Project

doi:10.17188/1716943

Title: Materials Data on Ce3(P3Pd10)2 by Materials Project

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Abstract

Ce3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to sixteen Pd atoms to form distorted CePd16 tetrahedra that share edges with six equivalent CePd16 tetrahedra and faces with four equivalent CeP6Pd12 cuboctahedra. There are four shorter (2.86 Å) and twelve longer (3.36 Å) Ce–Pd bond lengths. In the second Ce site, Ce is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing CeP6Pd12 cuboctahedra. All Ce–Pd bond lengths are 3.01 Å. All Ce–P bond lengths are 3.26 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Ce, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.05 Å. All Pd–P bond lengths are 2.50 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Ce, nine Pd, and two equivalent P atoms. There are one shorter (2.69 Å) and four longer (3.01 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.41 Å. P is bonded in a 9-coordinate geometry to one Ce and eight Pdmore » atoms.« less

Publication Date:: 2020-04-29

Other Number(s):: mp-1214002

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ce-P-Pd; Ce3(P3Pd10)2; crystal structure

OSTI Identifier:: 1716943

DOI:: https://doi.org/10.17188/1716943

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                    Materials Data on Ce3(P3Pd10)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1716943.

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                    Materials Data on Ce3(P3Pd10)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1716943

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                    2020.  
"Materials Data on Ce3(P3Pd10)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1716943.  https://www.osti.gov/servlets/purl/1716943. Pub date:Wed Apr 29 04:00:00 UTC 2020

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@article{osti_1716943,

  title        = {Materials Data on Ce3(P3Pd10)2 by Materials Project},

  
  abstractNote = {Ce3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to sixteen Pd atoms to form distorted CePd16 tetrahedra that share edges with six equivalent CePd16 tetrahedra and faces with four equivalent CeP6Pd12 cuboctahedra. There are four shorter (2.86 Å) and twelve longer (3.36 Å) Ce–Pd bond lengths. In the second Ce site, Ce is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing CeP6Pd12 cuboctahedra. All Ce–Pd bond lengths are 3.01 Å. All Ce–P bond lengths are 3.26 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Ce, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.05 Å. All Pd–P bond lengths are 2.50 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Ce, nine Pd, and two equivalent P atoms. There are one shorter (2.69 Å) and four longer (3.01 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.41 Å. P is bonded in a 9-coordinate geometry to one Ce and eight Pd atoms.},

  doi          = {10.17188/1716943},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1716943

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