Materials Data on Tb5BiPd2 by Materials Project

doi:10.17188/1751447

Title: Materials Data on Tb5BiPd2 by Materials Project

Abstract

Tb5Pd2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Pd and two equivalent Bi atoms to form distorted TbBi2Pd4 octahedra that share corners with six equivalent TbBi2Pd4 octahedra, corners with sixteen equivalent TbBi2Pd3 trigonal bipyramids, and faces with eight equivalent TbBi2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Tb–Pd bond lengths are 3.06 Å. Both Tb–Bi bond lengths are 3.44 Å. In the second Tb site, Tb is bonded to three equivalent Pd and two equivalent Bi atoms to form distorted TbBi2Pd3 trigonal bipyramids that share corners with four equivalent TbBi2Pd4 octahedra, corners with twelve equivalent TbBi2Pd3 trigonal bipyramids, edges with seven equivalent TbBi2Pd3 trigonal bipyramids, faces with two equivalent TbBi2Pd4 octahedra, and a faceface with one TbBi2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–63°. There are two shorter (3.00 Å) and one longer (3.02 Å) Tb–Pd bond lengths. Both Tb–Bi bond lengths are 3.34 Å. Pd is bonded in a 8-coordinate geometry to eight Tb atoms. Bi is bonded in a distorted q6 geometry to ten Tb atoms.

Publication Date:: 2020-04-30

Other Number(s):: mp-1208420

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Tb5BiPd2; Bi-Pd-Tb

OSTI Identifier:: 1751447

DOI:: https://doi.org/10.17188/1751447

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                    The Materials Project. Materials Data on Tb5BiPd2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751447.

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                    The Materials Project. Materials Data on Tb5BiPd2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751447

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                    The Materials Project. 2020.  
"Materials Data on Tb5BiPd2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751447.  https://www.osti.gov/servlets/purl/1751447. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1751447,

  title        = {Materials Data on Tb5BiPd2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tb5Pd2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Pd and two equivalent Bi atoms to form distorted TbBi2Pd4 octahedra that share corners with six equivalent TbBi2Pd4 octahedra, corners with sixteen equivalent TbBi2Pd3 trigonal bipyramids, and faces with eight equivalent TbBi2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Tb–Pd bond lengths are 3.06 Å. Both Tb–Bi bond lengths are 3.44 Å. In the second Tb site, Tb is bonded to three equivalent Pd and two equivalent Bi atoms to form distorted TbBi2Pd3 trigonal bipyramids that share corners with four equivalent TbBi2Pd4 octahedra, corners with twelve equivalent TbBi2Pd3 trigonal bipyramids, edges with seven equivalent TbBi2Pd3 trigonal bipyramids, faces with two equivalent TbBi2Pd4 octahedra, and a faceface with one TbBi2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–63°. There are two shorter (3.00 Å) and one longer (3.02 Å) Tb–Pd bond lengths. Both Tb–Bi bond lengths are 3.34 Å. Pd is bonded in a 8-coordinate geometry to eight Tb atoms. Bi is bonded in a distorted q6 geometry to ten Tb atoms.},

  doi          = {10.17188/1751447},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)