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Title: Materials Data on TiZn2O4 by Materials Project

Abstract

Zn2TiO4 is Spinel-like structured and crystallizes in the orthorhombic Imma 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 is two shorter (1.97 Å) and four longer (2.01 Å) Ti–O bond length. 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 56–61°. There are two shorter (1.99 Å) and two longer (2.03 Å) Zn–O bond lengths. 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 four shorter (2.07 Å) and two longer (2.23 Å) Zn–O bond lengths. 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 themore » second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ti4+ and two Zn2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-33631
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:
1206619
DOI:
10.17188/1206619

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TiZn2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206619.
Persson, Kristin, & Project, Materials. Materials Data on TiZn2O4 by Materials Project. United States. doi:10.17188/1206619.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TiZn2O4 by Materials Project". United States. doi:10.17188/1206619. https://www.osti.gov/servlets/purl/1206619. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1206619,
title = {Materials Data on TiZn2O4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zn2TiO4 is Spinel-like structured and crystallizes in the orthorhombic Imma 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 is two shorter (1.97 Å) and four longer (2.01 Å) Ti–O bond length. 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 56–61°. There are two shorter (1.99 Å) and two longer (2.03 Å) Zn–O bond lengths. 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 four shorter (2.07 Å) and two longer (2.23 Å) Zn–O bond lengths. 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 rectangular see-saw-like geometry to two equivalent Ti4+ and two Zn2+ atoms.},
doi = {10.17188/1206619},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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