Materials Data on La3(P3Pd10)2 by Materials Project

doi:10.17188/1652472

Title: Materials Data on La3(P3Pd10)2 by Materials Project

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Abstract

La3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to sixteen Pd atoms to form distorted LaPd16 tetrahedra that share edges with six equivalent LaPd16 tetrahedra and faces with four equivalent LaP6Pd12 cuboctahedra. There are four shorter (2.93 Å) and twelve longer (3.39 Å) La–Pd bond lengths. In the second La site, La is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing LaP6Pd12 cuboctahedra. All La–Pd bond lengths are 3.05 Å. All La–P bond lengths are 3.28 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one La, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.09 Å. All Pd–P bond lengths are 2.52 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three La, nine Pd, and two equivalent P atoms. There are one shorter (2.70 Å) and four longer (3.05 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.43 Å. P is bonded in a 9-coordinate geometry to one La and eight Pdmore » atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-1211429

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; La3(P3Pd10)2; La-P-Pd

OSTI Identifier:: 1652472

DOI:: https://doi.org/10.17188/1652472

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                    The Materials Project. Materials Data on La3(P3Pd10)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652472.

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                    The Materials Project. Materials Data on La3(P3Pd10)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652472

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                    The Materials Project. 2020.  
"Materials Data on La3(P3Pd10)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652472.  https://www.osti.gov/servlets/purl/1652472. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1652472,

  title        = {Materials Data on La3(P3Pd10)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to sixteen Pd atoms to form distorted LaPd16 tetrahedra that share edges with six equivalent LaPd16 tetrahedra and faces with four equivalent LaP6Pd12 cuboctahedra. There are four shorter (2.93 Å) and twelve longer (3.39 Å) La–Pd bond lengths. In the second La site, La is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing LaP6Pd12 cuboctahedra. All La–Pd bond lengths are 3.05 Å. All La–P bond lengths are 3.28 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one La, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.09 Å. All Pd–P bond lengths are 2.52 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three La, nine Pd, and two equivalent P atoms. There are one shorter (2.70 Å) and four longer (3.05 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.43 Å. P is bonded in a 9-coordinate geometry to one La and eight Pd atoms.},

  doi          = {10.17188/1652472},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1652472

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