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Title: Materials Data on TaTiZn2O6 by Materials Project

Abstract

TiTaZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are four shorter (2.04 Å) and two longer (2.05 Å) Ti–O bond lengths. Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Ta–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.37 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ta4+, and one Zn2+ atom. In the second O2- site,more » O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ta4+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ta4+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ti4+ and two Zn2+ atoms to form distorted corner-sharing OTi2Zn2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mvc-4183
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; TaTiZn2O6; O-Ta-Ti-Zn
OSTI Identifier:
1320895
DOI:
https://doi.org/10.17188/1320895

Citation Formats

The Materials Project. Materials Data on TaTiZn2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320895.
The Materials Project. Materials Data on TaTiZn2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1320895
The Materials Project. 2020. "Materials Data on TaTiZn2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1320895. https://www.osti.gov/servlets/purl/1320895. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1320895,
title = {Materials Data on TaTiZn2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {TiTaZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are four shorter (2.04 Å) and two longer (2.05 Å) Ti–O bond lengths. Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Ta–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.37 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ta4+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ta4+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ta4+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ti4+ and two Zn2+ atoms to form distorted corner-sharing OTi2Zn2 tetrahedra.},
doi = {10.17188/1320895},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}