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Title: Materials Data on Ba3Lu2Zn5O11 by Materials Project

Abstract

Ba3Lu2Zn5O11 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.33 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six ZnO4 tetrahedra and edges with three equivalent LuO6 octahedra. There are three shorter (2.21 Å) and three longer (2.25 Å) Lu–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (1.99 Å) and two longer (2.05 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.96 Å) and one longer (1.97 Å) Zn–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ba2+more » atoms to form corner-sharing OBa6 octahedra. In the second O2- site, O2- is bonded to two equivalent Ba2+, one Lu3+, and two Zn2+ atoms to form distorted OBa2LuZn2 trigonal bipyramids that share corners with two equivalent OBa6 octahedra, a cornercorner with one OZn4 tetrahedra, corners with three equivalent OBa2LuZn2 trigonal bipyramids, and edges with four equivalent OBa2LuZn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three equivalent Lu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ and three equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Zn2+ atoms to form corner-sharing OZn4 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554066
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; Ba3Lu2Zn5O11; Ba-Lu-O-Zn
OSTI Identifier:
1267721
DOI:
10.17188/1267721

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba3Lu2Zn5O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267721.
Persson, Kristin, & Project, Materials. Materials Data on Ba3Lu2Zn5O11 by Materials Project. United States. doi:10.17188/1267721.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba3Lu2Zn5O11 by Materials Project". United States. doi:10.17188/1267721. https://www.osti.gov/servlets/purl/1267721. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1267721,
title = {Materials Data on Ba3Lu2Zn5O11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba3Lu2Zn5O11 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.33 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six ZnO4 tetrahedra and edges with three equivalent LuO6 octahedra. There are three shorter (2.21 Å) and three longer (2.25 Å) Lu–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (1.99 Å) and two longer (2.05 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.96 Å) and one longer (1.97 Å) Zn–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ba2+ atoms to form corner-sharing OBa6 octahedra. In the second O2- site, O2- is bonded to two equivalent Ba2+, one Lu3+, and two Zn2+ atoms to form distorted OBa2LuZn2 trigonal bipyramids that share corners with two equivalent OBa6 octahedra, a cornercorner with one OZn4 tetrahedra, corners with three equivalent OBa2LuZn2 trigonal bipyramids, and edges with four equivalent OBa2LuZn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three equivalent Lu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ and three equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Zn2+ atoms to form corner-sharing OZn4 tetrahedra.},
doi = {10.17188/1267721},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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