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Title: Materials Data on HoInO3 by Materials Project

Abstract

HoInO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.50 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with three equivalent InO5 trigonal bipyramids and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.27–2.42 Å. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one HoO7 pentagonal bipyramid, corners with six equivalent InO5 trigonal bipyramids, and an edgeedge with one HoO7 pentagonal bipyramid. There are a spread of In–O bond distances ranging from 2.11–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one In3+ atom to form a mixture of edge and corner-sharing OHo3In tetrahedra. In the second O2- site, O2- is bonded to three Ho3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OHo3In tetrahedra. In themore » third O2- site, O2- is bonded to one Ho3+ and three equivalent In3+ atoms to form distorted OHoIn3 tetrahedra that share corners with twelve OHoIn3 tetrahedra and edges with three equivalent OHo3In tetrahedra. In the fourth O2- site, O2- is bonded to one Ho3+ and three equivalent In3+ atoms to form OHoIn3 tetrahedra that share corners with twelve OHoIn3 tetrahedra and edges with three equivalent OHo3In tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768267
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; HoInO3; Ho-In-O
OSTI Identifier:
1298317
DOI:
10.17188/1298317

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on HoInO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298317.
Persson, Kristin, & Project, Materials. Materials Data on HoInO3 by Materials Project. United States. doi:10.17188/1298317.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on HoInO3 by Materials Project". United States. doi:10.17188/1298317. https://www.osti.gov/servlets/purl/1298317. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1298317,
title = {Materials Data on HoInO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {HoInO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.50 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with three equivalent InO5 trigonal bipyramids and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.27–2.42 Å. In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one HoO7 pentagonal bipyramid, corners with six equivalent InO5 trigonal bipyramids, and an edgeedge with one HoO7 pentagonal bipyramid. There are a spread of In–O bond distances ranging from 2.11–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one In3+ atom to form a mixture of edge and corner-sharing OHo3In tetrahedra. In the second O2- site, O2- is bonded to three Ho3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OHo3In tetrahedra. In the third O2- site, O2- is bonded to one Ho3+ and three equivalent In3+ atoms to form distorted OHoIn3 tetrahedra that share corners with twelve OHoIn3 tetrahedra and edges with three equivalent OHo3In tetrahedra. In the fourth O2- site, O2- is bonded to one Ho3+ and three equivalent In3+ atoms to form OHoIn3 tetrahedra that share corners with twelve OHoIn3 tetrahedra and edges with three equivalent OHo3In tetrahedra.},
doi = {10.17188/1298317},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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