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Title: Materials Data on SmTaO4 by Materials Project

Abstract

SmTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.86 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sm3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to three equivalent Sm3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OSm3Ta tetrahedra.

Publication Date:
Other Number(s):
mp-770284
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; SmTaO4; O-Sm-Ta
OSTI Identifier:
1299652
DOI:
10.17188/1299652

Citation Formats

The Materials Project. Materials Data on SmTaO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1299652.
The Materials Project. Materials Data on SmTaO4 by Materials Project. United States. doi:10.17188/1299652.
The Materials Project. 2017. "Materials Data on SmTaO4 by Materials Project". United States. doi:10.17188/1299652. https://www.osti.gov/servlets/purl/1299652. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1299652,
title = {Materials Data on SmTaO4 by Materials Project},
author = {The Materials Project},
abstractNote = {SmTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.86 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sm3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to three equivalent Sm3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OSm3Ta tetrahedra.},
doi = {10.17188/1299652},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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