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Title: Materials Data on Ba3Tm4O9 by Materials Project

Abstract

Ba3Tm4O9 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 (2.78 Å) and three longer (2.80 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are three shorter (2.78 Å) and three longer (2.84 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 2.72 Å. There are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.37 Å) Tm–O bond lengths. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are three shorter (2.21 Å) and three longer (2.26 Å) Tm–O bond lengths. In the third Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. Theremore » are three shorter (2.18 Å) and three longer (2.40 Å) Tm–O bond lengths. In the fourth Tm3+ site, Tm3+ is bonded to six O2- atoms to form corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are three shorter (2.20 Å) and three longer (2.27 Å) Tm–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Tm3+ atoms.« less

Publication Date:
Other Number(s):
mp-14322
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; Ba3Tm4O9; Ba-O-Tm
OSTI Identifier:
1190609
DOI:
https://doi.org/10.17188/1190609

Citation Formats

The Materials Project. Materials Data on Ba3Tm4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190609.
The Materials Project. Materials Data on Ba3Tm4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1190609
The Materials Project. 2020. "Materials Data on Ba3Tm4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1190609. https://www.osti.gov/servlets/purl/1190609. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1190609,
title = {Materials Data on Ba3Tm4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Tm4O9 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 (2.78 Å) and three longer (2.80 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are three shorter (2.78 Å) and three longer (2.84 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 2.72 Å. There are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.37 Å) Tm–O bond lengths. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are three shorter (2.21 Å) and three longer (2.26 Å) Tm–O bond lengths. In the third Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.40 Å) Tm–O bond lengths. In the fourth Tm3+ site, Tm3+ is bonded to six O2- atoms to form corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are three shorter (2.20 Å) and three longer (2.27 Å) Tm–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Tm3+ atoms.},
doi = {10.17188/1190609},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}