Materials Data on Ho3ReO8 by Materials Project

doi:10.17188/1298699

Title: Materials Data on Ho3ReO8 by Materials Project

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Abstract

Ho3ReO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with three equivalent ReO6 octahedra, corners with three equivalent HoO7 pentagonal bipyramids, an edgeedge with one ReO6 octahedra, and a faceface with one HoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Ho–O bond distances ranging from 2.24–2.41 Å. In the second Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.36–2.44 Å. In the third Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with three equivalent ReO6 octahedra, corners with three equivalent HoO7 pentagonal bipyramids, an edgeedge with one ReO6 octahedra, and a faceface with one HoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ho–O bond distances ranging from 2.24–2.42 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six HoO7 pentagonal bipyramids andmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-769285

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; Ho3ReO8; Ho-O-Re

OSTI Identifier:: 1298699

DOI:: https://doi.org/10.17188/1298699

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                    The Materials Project. Materials Data on Ho3ReO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298699.

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                    The Materials Project. Materials Data on Ho3ReO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298699

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                    The Materials Project. 2020.  
"Materials Data on Ho3ReO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298699.  https://www.osti.gov/servlets/purl/1298699. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1298699,

  title        = {Materials Data on Ho3ReO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ho3ReO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with three equivalent ReO6 octahedra, corners with three equivalent HoO7 pentagonal bipyramids, an edgeedge with one ReO6 octahedra, and a faceface with one HoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Ho–O bond distances ranging from 2.24–2.41 Å. In the second Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.36–2.44 Å. In the third Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with three equivalent ReO6 octahedra, corners with three equivalent HoO7 pentagonal bipyramids, an edgeedge with one ReO6 octahedra, and a faceface with one HoO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ho–O bond distances ranging from 2.24–2.42 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six HoO7 pentagonal bipyramids and edges with two HoO7 pentagonal bipyramids. There are a spread of Re–O bond distances ranging from 1.84–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Re7+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Re7+ atom. In the fifth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of distorted corner and edge-sharing OHo4 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Re7+ atom.},

  doi          = {10.17188/1298699},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1298699

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