Materials Data on Ho5Bi3 by Materials Project

doi:10.17188/1205679

Title: Materials Data on Ho5Bi3 by Materials Project

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Abstract

Ho5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to five Bi atoms to form distorted HoBi5 trigonal bipyramids that share corners with six equivalent HoBi6 octahedra, corners with four equivalent HoBi5 square pyramids, edges with two equivalent HoBi6 octahedra, an edgeedge with one HoBi5 square pyramid, edges with two equivalent HoBi5 trigonal bipyramids, and a faceface with one HoBi5 square pyramid. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of Ho–Bi bond distances ranging from 3.13–3.37 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ho–Bi bond distances ranging from 3.10–3.50 Å. In the third Ho site, Ho is bonded to five Bi atoms to form distorted HoBi5 square pyramids that share corners with five equivalent HoBi6 octahedra, corners with four equivalent HoBi5 trigonal bipyramids, an edgeedge with one HoBi6 octahedra, edges with two equivalent HoBi5 square pyramids, an edgeedge with one HoBi5 trigonal bipyramid, a faceface with one HoBi6 octahedra, and a faceface with one HoBi5 trigonal bipyramid. The corner-sharing octahedra tilt angles rangemore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-31465

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; Ho5Bi3; Bi-Ho

OSTI Identifier:: 1205679

DOI:: https://doi.org/10.17188/1205679

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                    The Materials Project. Materials Data on Ho5Bi3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205679.

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                    The Materials Project. Materials Data on Ho5Bi3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205679

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                    The Materials Project. 2020.  
"Materials Data on Ho5Bi3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205679.  https://www.osti.gov/servlets/purl/1205679. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1205679,

  title        = {Materials Data on Ho5Bi3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ho5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to five Bi atoms to form distorted HoBi5 trigonal bipyramids that share corners with six equivalent HoBi6 octahedra, corners with four equivalent HoBi5 square pyramids, edges with two equivalent HoBi6 octahedra, an edgeedge with one HoBi5 square pyramid, edges with two equivalent HoBi5 trigonal bipyramids, and a faceface with one HoBi5 square pyramid. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of Ho–Bi bond distances ranging from 3.13–3.37 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ho–Bi bond distances ranging from 3.10–3.50 Å. In the third Ho site, Ho is bonded to five Bi atoms to form distorted HoBi5 square pyramids that share corners with five equivalent HoBi6 octahedra, corners with four equivalent HoBi5 trigonal bipyramids, an edgeedge with one HoBi6 octahedra, edges with two equivalent HoBi5 square pyramids, an edgeedge with one HoBi5 trigonal bipyramid, a faceface with one HoBi6 octahedra, and a faceface with one HoBi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Ho–Bi bond distances ranging from 3.17–3.25 Å. In the fourth Ho site, Ho is bonded to six Bi atoms to form distorted HoBi6 octahedra that share corners with five equivalent HoBi5 square pyramids, corners with six equivalent HoBi5 trigonal bipyramids, an edgeedge with one HoBi5 square pyramid, edges with two equivalent HoBi5 trigonal bipyramids, faces with two equivalent HoBi6 octahedra, and a faceface with one HoBi5 square pyramid. There are a spread of Ho–Bi bond distances ranging from 3.12–3.43 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Ho atoms.},

  doi          = {10.17188/1205679},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205679

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