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Title: Materials Data on Sr5Ta4O15 by Materials Project

Abstract

Sr5Ta4O15 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.54 Å) and six longer (2.93 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with seven TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.08 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight TaO6 octahedra. There are six shorter (2.77 Å) and six longer (2.86 Å) Sr–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are three shorter (1.96 Å) and three longermore » (2.05 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent TaO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (1.88 Å) and three longer (2.18 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Ta5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-769297
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; Sr5Ta4O15; O-Sr-Ta
OSTI Identifier:
1298706
DOI:
10.17188/1298706

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sr5Ta4O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298706.
Persson, Kristin, & Project, Materials. Materials Data on Sr5Ta4O15 by Materials Project. United States. doi:10.17188/1298706.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sr5Ta4O15 by Materials Project". United States. doi:10.17188/1298706. https://www.osti.gov/servlets/purl/1298706. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1298706,
title = {Materials Data on Sr5Ta4O15 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sr5Ta4O15 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.54 Å) and six longer (2.93 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with seven TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.08 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight TaO6 octahedra. There are six shorter (2.77 Å) and six longer (2.86 Å) Sr–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are three shorter (1.96 Å) and three longer (2.05 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent TaO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (1.88 Å) and three longer (2.18 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Ta5+ atoms.},
doi = {10.17188/1298706},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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