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Title: Materials Data on Ba3Yb4O9 by Materials Project

Abstract

Ba3Yb4O9 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 (2.69 Å) and three longer (2.79 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 (2.72 Å) and three longer (2.78 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.67 Å) and three longer (3.21 Å) Ba–O bond lengths. There are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.34 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (2.28 Å) and three longer (2.31 Å) Yb–O bond lengths. In the third Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry tomore » six O2- atoms. There are three shorter (2.27 Å) and three longer (2.39 Å) Yb–O bond lengths. In the fourth Yb3+ site, Yb3+ is bonded to six O2- atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (2.28 Å) and three longer (2.34 Å) Yb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Yb3+ atoms to form distorted OBaYb3 tetrahedra that share corners with four equivalent OBaYb3 tetrahedra, corners with four equivalent OBa3Yb2 trigonal bipyramids, edges with two equivalent OBaYb3 tetrahedra, and an edgeedge with one OBa3Yb2 trigonal bipyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and three Yb3+ atoms. In the third O2- site, O2- is bonded to three Ba2+ and two Yb3+ atoms to form distorted OBa3Yb2 trigonal bipyramids that share corners with four equivalent OBaYb3 tetrahedra, corners with two equivalent OBa3Yb2 trigonal bipyramids, an edgeedge with one OBaYb3 tetrahedra, and edges with four equivalent OBa3Yb2 trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-8261
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; Ba3Yb4O9; Ba-O-Yb
OSTI Identifier:
1307998
DOI:
https://doi.org/10.17188/1307998

Citation Formats

The Materials Project. Materials Data on Ba3Yb4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307998.
The Materials Project. Materials Data on Ba3Yb4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1307998
The Materials Project. 2020. "Materials Data on Ba3Yb4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1307998. https://www.osti.gov/servlets/purl/1307998. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1307998,
title = {Materials Data on Ba3Yb4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Yb4O9 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 (2.69 Å) and three longer (2.79 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 (2.72 Å) and three longer (2.78 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.67 Å) and three longer (3.21 Å) Ba–O bond lengths. There are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.34 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (2.28 Å) and three longer (2.31 Å) Yb–O bond lengths. In the third Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.39 Å) Yb–O bond lengths. In the fourth Yb3+ site, Yb3+ is bonded to six O2- atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (2.28 Å) and three longer (2.34 Å) Yb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Yb3+ atoms to form distorted OBaYb3 tetrahedra that share corners with four equivalent OBaYb3 tetrahedra, corners with four equivalent OBa3Yb2 trigonal bipyramids, edges with two equivalent OBaYb3 tetrahedra, and an edgeedge with one OBa3Yb2 trigonal bipyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and three Yb3+ atoms. In the third O2- site, O2- is bonded to three Ba2+ and two Yb3+ atoms to form distorted OBa3Yb2 trigonal bipyramids that share corners with four equivalent OBaYb3 tetrahedra, corners with two equivalent OBa3Yb2 trigonal bipyramids, an edgeedge with one OBaYb3 tetrahedra, and edges with four equivalent OBa3Yb2 trigonal bipyramids.},
doi = {10.17188/1307998},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}