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Title: Materials Data on TiZn2O4 by Materials Project

Abstract

Zn2TiO4 is Spinel-like structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. All Zn–O bond lengths are 2.00 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-likemore » geometry to two equivalent Ti4+ and two Zn2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542737
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; TiZn2O4; O-Ti-Zn
OSTI Identifier:
1266654
DOI:
10.17188/1266654

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TiZn2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266654.
Persson, Kristin, & Project, Materials. Materials Data on TiZn2O4 by Materials Project. United States. doi:10.17188/1266654.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TiZn2O4 by Materials Project". United States. doi:10.17188/1266654. https://www.osti.gov/servlets/purl/1266654. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1266654,
title = {Materials Data on TiZn2O4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zn2TiO4 is Spinel-like structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent ZnO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. All Zn–O bond lengths are 2.00 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Zn2+ atoms.},
doi = {10.17188/1266654},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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