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Title: Materials Data on TiZnO3 by Materials Project

Abstract

ZnTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent ZnO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent ZnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (2.05 Å) and three longer (2.26 Å) Zn–O bond lengths. O2- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Zn2 trigonal pyramids.

Publication Date:
Other Number(s):
mp-14142
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; TiZnO3; O-Ti-Zn
OSTI Identifier:
1190185
DOI:
https://doi.org/10.17188/1190185

Citation Formats

The Materials Project. Materials Data on TiZnO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190185.
The Materials Project. Materials Data on TiZnO3 by Materials Project. United States. doi:https://doi.org/10.17188/1190185
The Materials Project. 2020. "Materials Data on TiZnO3 by Materials Project". United States. doi:https://doi.org/10.17188/1190185. https://www.osti.gov/servlets/purl/1190185. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1190185,
title = {Materials Data on TiZnO3 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent ZnO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. Zn2+ is bonded to six equivalent O2- atoms to form distorted ZnO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent ZnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (2.05 Å) and three longer (2.26 Å) Zn–O bond lengths. O2- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi2Zn2 trigonal pyramids.},
doi = {10.17188/1190185},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}