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Title: Materials Data on Ta2Zn4O9 by Materials Project

Abstract

Zn4Ta2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six equivalent ZnO6 octahedra and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (1.91 Å) and three longer (2.16 Å) Ta–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (2.08 Å) and three longer (2.23 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.32 Å) Zn–O bond lengths. There are two 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 trigonal pyramids. In the second O2- site, O2- is bonded to onemore » Ta5+ and three Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTaZn3 trigonal pyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768702
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:
1298486
DOI:
10.17188/1298486

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ta2Zn4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298486.
Persson, Kristin, & Project, Materials. Materials Data on Ta2Zn4O9 by Materials Project. United States. doi:10.17188/1298486.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ta2Zn4O9 by Materials Project". United States. doi:10.17188/1298486. https://www.osti.gov/servlets/purl/1298486. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1298486,
title = {Materials Data on Ta2Zn4O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zn4Ta2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six equivalent ZnO6 octahedra and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (1.91 Å) and three longer (2.16 Å) Ta–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (2.08 Å) and three longer (2.23 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.32 Å) Zn–O bond lengths. There are two 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 trigonal pyramids. In the second O2- site, O2- is bonded to one Ta5+ and three Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTaZn3 trigonal pyramids.},
doi = {10.17188/1298486},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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