DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on GdTiClO3 by Materials Project

Abstract

GdTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.55 Å. There are a spread of Gd–Cl bond distances ranging from 2.93–3.14 Å. Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms.

Publication Date:
Other Number(s):
mp-1212518
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; GdTiClO3; Cl-Gd-O-Ti
OSTI Identifier:
1676815
DOI:
https://doi.org/10.17188/1676815

Citation Formats

The Materials Project. Materials Data on GdTiClO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676815.
The Materials Project. Materials Data on GdTiClO3 by Materials Project. United States. doi:https://doi.org/10.17188/1676815
The Materials Project. 2020. "Materials Data on GdTiClO3 by Materials Project". United States. doi:https://doi.org/10.17188/1676815. https://www.osti.gov/servlets/purl/1676815. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1676815,
title = {Materials Data on GdTiClO3 by Materials Project},
author = {The Materials Project},
abstractNote = {GdTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.55 Å. There are a spread of Gd–Cl bond distances ranging from 2.93–3.14 Å. Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms.},
doi = {10.17188/1676815},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}