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Title: Materials Data on Sr3Ta2ZnO9 by Materials Project

Abstract

Sr3(ZnTa2)O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent ZnO6 octahedra, and faces with six equivalent TaO6 octahedra. There are six shorter (2.84 Å) and six longer (2.86 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent ZnO6 octahedra, and faces with five equivalent TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.86–2.91 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent ZnO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (1.93 Å) and three longer (2.07 Å) Ta–O bond lengths. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share cornersmore » with six equivalent TaO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Zn–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ta5+, and one Zn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1103389
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; Sr3Ta2ZnO9; O-Sr-Ta-Zn
OSTI Identifier:
1719939
DOI:
https://doi.org/10.17188/1719939

Citation Formats

The Materials Project. Materials Data on Sr3Ta2ZnO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1719939.
The Materials Project. Materials Data on Sr3Ta2ZnO9 by Materials Project. United States. doi:https://doi.org/10.17188/1719939
The Materials Project. 2020. "Materials Data on Sr3Ta2ZnO9 by Materials Project". United States. doi:https://doi.org/10.17188/1719939. https://www.osti.gov/servlets/purl/1719939. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1719939,
title = {Materials Data on Sr3Ta2ZnO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3(ZnTa2)O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent ZnO6 octahedra, and faces with six equivalent TaO6 octahedra. There are six shorter (2.84 Å) and six longer (2.86 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent ZnO6 octahedra, and faces with five equivalent TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.86–2.91 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent ZnO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (1.93 Å) and three longer (2.07 Å) Ta–O bond lengths. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Zn–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Ta5+, and one Zn2+ atom.},
doi = {10.17188/1719939},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}