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Title: Materials Data on Ba3Ho4O9 by Materials Project

Abstract

Ba3Ho4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.77 Å) and three longer (2.80 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.80 Å) and three longer (2.83 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.70 Å. There are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.40 Å) Ho–O bond lengths. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form corner-sharing HoO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are three shorter (2.24 Å) and three longer (2.28 Å) Ho–O bond lengths. In the third Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. Theremore » are three shorter (2.21 Å) and three longer (2.44 Å) Ho–O bond lengths. In the fourth Ho3+ site, Ho3+ is bonded to six O2- atoms to form corner-sharing HoO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are three shorter (2.23 Å) and three longer (2.31 Å) Ho–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and three Ho3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ho3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ho3+ atoms.« less

Publication Date:
Other Number(s):
mp-14323
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; Ba3Ho4O9; Ba-Ho-O
OSTI Identifier:
1190610
DOI:
10.17188/1190610

Citation Formats

The Materials Project. Materials Data on Ba3Ho4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190610.
The Materials Project. Materials Data on Ba3Ho4O9 by Materials Project. United States. doi:10.17188/1190610.
The Materials Project. 2020. "Materials Data on Ba3Ho4O9 by Materials Project". United States. doi:10.17188/1190610. https://www.osti.gov/servlets/purl/1190610. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1190610,
title = {Materials Data on Ba3Ho4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Ho4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.77 Å) and three longer (2.80 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.80 Å) and three longer (2.83 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.70 Å. There are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.40 Å) Ho–O bond lengths. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form corner-sharing HoO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are three shorter (2.24 Å) and three longer (2.28 Å) Ho–O bond lengths. In the third Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.44 Å) Ho–O bond lengths. In the fourth Ho3+ site, Ho3+ is bonded to six O2- atoms to form corner-sharing HoO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are three shorter (2.23 Å) and three longer (2.31 Å) Ho–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and three Ho3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ho3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ho3+ atoms.},
doi = {10.17188/1190610},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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