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Title: Materials Data on Ta2Zn4O9 by Materials Project

Abstract

Zn4Ta2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.25 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Zn–O bond distances ranging from 2.01–2.38 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Zn–O bond distances ranging from 2.03–2.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Zn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Zn2 trigonal pyramids. In the third O2- site, O2- is bonded inmore » a distorted trigonal planar geometry to one Ta5+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Zn2+ atoms.« less

Publication Date:
Other Number(s):
mp-780506
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; Ta2Zn4O9; O-Ta-Zn
OSTI Identifier:
1307061
DOI:
10.17188/1307061

Citation Formats

The Materials Project. Materials Data on Ta2Zn4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307061.
The Materials Project. Materials Data on Ta2Zn4O9 by Materials Project. United States. doi:10.17188/1307061.
The Materials Project. 2020. "Materials Data on Ta2Zn4O9 by Materials Project". United States. doi:10.17188/1307061. https://www.osti.gov/servlets/purl/1307061. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1307061,
title = {Materials Data on Ta2Zn4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn4Ta2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.87–2.25 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Zn–O bond distances ranging from 2.01–2.38 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Zn–O bond distances ranging from 2.03–2.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Zn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ta5+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTa2Zn2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ta5+ and four Zn2+ atoms.},
doi = {10.17188/1307061},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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