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Title: Materials Data on Gd2Ti2O7 by Materials Project

Abstract

Gd2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with six equivalent GdO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.22 Å) and six longer (2.53 Å) Gd–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms.

Publication Date:
Other Number(s):
mp-5302
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; Gd2Ti2O7; Gd-O-Ti
OSTI Identifier:
1263213
DOI:
https://doi.org/10.17188/1263213

Citation Formats

The Materials Project. Materials Data on Gd2Ti2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263213.
The Materials Project. Materials Data on Gd2Ti2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1263213
The Materials Project. 2020. "Materials Data on Gd2Ti2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1263213. https://www.osti.gov/servlets/purl/1263213. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1263213,
title = {Materials Data on Gd2Ti2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with six equivalent GdO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.22 Å) and six longer (2.53 Å) Gd–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1263213},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}