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Title: Materials Data on GdTa3O9 by Materials Project

Abstract

GdTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.51 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of Ta–O bond distances ranging from 1.87–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+more » and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms.« less

Publication Date:
Other Number(s):
mp-770998
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; GdTa3O9; Gd-O-Ta
OSTI Identifier:
1300239
DOI:
10.17188/1300239

Citation Formats

The Materials Project. Materials Data on GdTa3O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300239.
The Materials Project. Materials Data on GdTa3O9 by Materials Project. United States. doi:10.17188/1300239.
The Materials Project. 2020. "Materials Data on GdTa3O9 by Materials Project". United States. doi:10.17188/1300239. https://www.osti.gov/servlets/purl/1300239. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1300239,
title = {Materials Data on GdTa3O9 by Materials Project},
author = {The Materials Project},
abstractNote = {GdTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.51 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of Ta–O bond distances ranging from 1.87–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1300239},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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