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Title: Materials Data on TiTl2(GeO3)3 by Materials Project

Abstract

TiTl2(GeO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ti–O bond lengths are 1.98 Å. Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.90–3.27 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two equivalent Tl1+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+ and two equivalent Ge4+ atoms.

Publication Date:
Other Number(s):
mp-17020
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; TiTl2(GeO3)3; Ge-O-Ti-Tl
OSTI Identifier:
1192291
DOI:
10.17188/1192291

Citation Formats

The Materials Project. Materials Data on TiTl2(GeO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192291.
The Materials Project. Materials Data on TiTl2(GeO3)3 by Materials Project. United States. doi:10.17188/1192291.
The Materials Project. 2020. "Materials Data on TiTl2(GeO3)3 by Materials Project". United States. doi:10.17188/1192291. https://www.osti.gov/servlets/purl/1192291. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1192291,
title = {Materials Data on TiTl2(GeO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {TiTl2(GeO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Ti–O bond lengths are 1.98 Å. Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.90–3.27 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two equivalent Tl1+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+ and two equivalent Ge4+ atoms.},
doi = {10.17188/1192291},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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