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Title: Materials Data on TiZnAsO5 by Materials Project

Abstract

TiZnAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.89–2.59 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of As–O bond distances ranging from 1.73–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti3+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti3+, one Zn2+,more » and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ti3+ and one Zn2+ atom.« less

Publication Date:
Other Number(s):
mvc-5500
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; TiZnAsO5; As-O-Ti-Zn
OSTI Identifier:
1321395
DOI:
https://doi.org/10.17188/1321395

Citation Formats

The Materials Project. Materials Data on TiZnAsO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321395.
The Materials Project. Materials Data on TiZnAsO5 by Materials Project. United States. doi:https://doi.org/10.17188/1321395
The Materials Project. 2020. "Materials Data on TiZnAsO5 by Materials Project". United States. doi:https://doi.org/10.17188/1321395. https://www.osti.gov/servlets/purl/1321395. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1321395,
title = {Materials Data on TiZnAsO5 by Materials Project},
author = {The Materials Project},
abstractNote = {TiZnAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.89–2.59 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of As–O bond distances ranging from 1.73–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti3+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti3+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ti3+ and one Zn2+ atom.},
doi = {10.17188/1321395},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}