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Title: Materials Data on Ba4Ta2TiZnO12 by Materials Project

Abstract

Ba4TiTa2ZnO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, faces with two equivalent ZnO6 octahedra, and faces with four TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–2.95 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.04 Å) Ti–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent ZnO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.11 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that sharemore » corners with two equivalent ZnO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 Å) and four longer (2.07 Å) Ta–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.16 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ta5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ta5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ti4+, and one Ta5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1228048
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba4Ta2TiZnO12; Ba-O-Ta-Ti-Zn
OSTI Identifier:
1741878
DOI:
https://doi.org/10.17188/1741878

Citation Formats

The Materials Project. Materials Data on Ba4Ta2TiZnO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741878.
The Materials Project. Materials Data on Ba4Ta2TiZnO12 by Materials Project. United States. doi:https://doi.org/10.17188/1741878
The Materials Project. 2020. "Materials Data on Ba4Ta2TiZnO12 by Materials Project". United States. doi:https://doi.org/10.17188/1741878. https://www.osti.gov/servlets/purl/1741878. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1741878,
title = {Materials Data on Ba4Ta2TiZnO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4TiTa2ZnO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, faces with two equivalent ZnO6 octahedra, and faces with four TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–2.95 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.04 Å) Ti–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent ZnO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.11 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 Å) and four longer (2.07 Å) Ta–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.16 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ta5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ta5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ti4+, and one Ta5+ atom.},
doi = {10.17188/1741878},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}