Materials Data on Tb3(P3Pd10)2 by Materials Project

doi:10.17188/1684370

Title: Materials Data on Tb3(P3Pd10)2 by Materials Project

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Abstract

Tb3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to sixteen Pd atoms to form distorted TbPd16 tetrahedra that share edges with six equivalent TbPd16 tetrahedra and faces with four equivalent TbP6Pd12 cuboctahedra. There are four shorter (2.87 Å) and twelve longer (3.36 Å) Tb–Pd bond lengths. In the second Tb site, Tb is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing TbP6Pd12 cuboctahedra. All Tb–Pd bond lengths are 3.01 Å. All Tb–P bond lengths are 3.24 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Tb, 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 Tb, nine Pd, and two equivalent P atoms. There are one shorter (2.68 Å) and four longer (3.01 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.40 Å. P is bonded in a 9-coordinate geometry to one Tb and eight Pdmore » atoms.« less

Publication Date:: 2020-04-29

Other Number(s):: mp-1208495

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; P-Pd-Tb; Tb3(P3Pd10)2; crystal structure

OSTI Identifier:: 1684370

DOI:: https://doi.org/10.17188/1684370

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                    Materials Data on Tb3(P3Pd10)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684370.

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                    Materials Data on Tb3(P3Pd10)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684370

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                    2020.  
"Materials Data on Tb3(P3Pd10)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684370.  https://www.osti.gov/servlets/purl/1684370. Pub date:Wed Apr 29 04:00:00 UTC 2020

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@article{osti_1684370,

  title        = {Materials Data on Tb3(P3Pd10)2 by Materials Project},

  
  abstractNote = {Tb3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to sixteen Pd atoms to form distorted TbPd16 tetrahedra that share edges with six equivalent TbPd16 tetrahedra and faces with four equivalent TbP6Pd12 cuboctahedra. There are four shorter (2.87 Å) and twelve longer (3.36 Å) Tb–Pd bond lengths. In the second Tb site, Tb is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing TbP6Pd12 cuboctahedra. All Tb–Pd bond lengths are 3.01 Å. All Tb–P bond lengths are 3.24 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Tb, 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 Tb, nine Pd, and two equivalent P atoms. There are one shorter (2.68 Å) and four longer (3.01 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.40 Å. P is bonded in a 9-coordinate geometry to one Tb and eight Pd atoms.},

  doi          = {10.17188/1684370},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1684370

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