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Title: Materials Data on Y3TaO7 by Materials Project

Abstract

Y3TaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Y–O bond distances ranging from 2.23–2.49 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.41 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent YO7 pentagonal bipyramids, and edges with four equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- ismore » bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded to three Y3+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing OY3Ta tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Ta5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-11321
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; Y3TaO7; O-Ta-Y
OSTI Identifier:
1187737
DOI:
10.17188/1187737

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Y3TaO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187737.
Persson, Kristin, & Project, Materials. Materials Data on Y3TaO7 by Materials Project. United States. doi:10.17188/1187737.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Y3TaO7 by Materials Project". United States. doi:10.17188/1187737. https://www.osti.gov/servlets/purl/1187737. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1187737,
title = {Materials Data on Y3TaO7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Y3TaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Y–O bond distances ranging from 2.23–2.49 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.41 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent YO7 pentagonal bipyramids, and edges with four equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded to three Y3+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing OY3Ta tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Ta5+ atom.},
doi = {10.17188/1187737},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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