Materials Data on Er5Bi3 by Materials Project

doi:10.17188/1205680

Title: Materials Data on Er5Bi3 by Materials Project

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Abstract

Er5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to five Bi atoms to form distorted ErBi5 square pyramids that share corners with five equivalent ErBi6 octahedra, corners with four equivalent ErBi5 trigonal bipyramids, an edgeedge with one ErBi6 octahedra, edges with two equivalent ErBi5 square pyramids, an edgeedge with one ErBi5 trigonal bipyramid, a faceface with one ErBi6 octahedra, and a faceface with one ErBi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Er–Bi bond distances ranging from 3.17–3.23 Å. In the second Er site, Er is bonded to six Bi atoms to form distorted ErBi6 octahedra that share corners with five equivalent ErBi5 square pyramids, corners with six equivalent ErBi5 trigonal bipyramids, an edgeedge with one ErBi5 square pyramid, edges with two equivalent ErBi5 trigonal bipyramids, faces with two equivalent ErBi6 octahedra, and a faceface with one ErBi5 square pyramid. There are a spread of Er–Bi bond distances ranging from 3.10–3.41 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Er–Bimore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-31466

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; Er5Bi3; Bi-Er

OSTI Identifier:: 1205680

DOI:: https://doi.org/10.17188/1205680

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                    The Materials Project. Materials Data on Er5Bi3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205680.

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                    The Materials Project. Materials Data on Er5Bi3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205680

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                    The Materials Project. 2020.  
"Materials Data on Er5Bi3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205680.  https://www.osti.gov/servlets/purl/1205680. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1205680,

  title        = {Materials Data on Er5Bi3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Er5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to five Bi atoms to form distorted ErBi5 square pyramids that share corners with five equivalent ErBi6 octahedra, corners with four equivalent ErBi5 trigonal bipyramids, an edgeedge with one ErBi6 octahedra, edges with two equivalent ErBi5 square pyramids, an edgeedge with one ErBi5 trigonal bipyramid, a faceface with one ErBi6 octahedra, and a faceface with one ErBi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Er–Bi bond distances ranging from 3.17–3.23 Å. In the second Er site, Er is bonded to six Bi atoms to form distorted ErBi6 octahedra that share corners with five equivalent ErBi5 square pyramids, corners with six equivalent ErBi5 trigonal bipyramids, an edgeedge with one ErBi5 square pyramid, edges with two equivalent ErBi5 trigonal bipyramids, faces with two equivalent ErBi6 octahedra, and a faceface with one ErBi5 square pyramid. There are a spread of Er–Bi bond distances ranging from 3.10–3.41 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Er–Bi bond distances ranging from 3.09–3.48 Å. In the fourth Er site, Er is bonded to five Bi atoms to form distorted ErBi5 trigonal bipyramids that share corners with six equivalent ErBi6 octahedra, corners with four equivalent ErBi5 square pyramids, edges with two equivalent ErBi6 octahedra, an edgeedge with one ErBi5 square pyramid, edges with two equivalent ErBi5 trigonal bipyramids, and a faceface with one ErBi5 square pyramid. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of Er–Bi bond distances ranging from 3.11–3.36 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Er atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight Er atoms.},

  doi          = {10.17188/1205680},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1205680

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