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Title: Materials Data on Sr5Ta4O15 by Materials Project

Abstract

Sr5Ta4O15 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (2.57 Å) and three longer (2.63 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.57 Å) and three longer (2.59 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.08 Å. 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 three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are three shorter (1.96 Å) and three longer (2.06 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share cornersmore » with three equivalent TaO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There are three shorter (1.89 Å) and three longer (2.19 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 three Sr2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms.« less

Publication Date:
Other Number(s):
mp-769582
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:
1298915
DOI:
10.17188/1298915

Citation Formats

The Materials Project. Materials Data on Sr5Ta4O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298915.
The Materials Project. Materials Data on Sr5Ta4O15 by Materials Project. United States. doi:10.17188/1298915.
The Materials Project. 2020. "Materials Data on Sr5Ta4O15 by Materials Project". United States. doi:10.17188/1298915. https://www.osti.gov/servlets/purl/1298915. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1298915,
title = {Materials Data on Sr5Ta4O15 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr5Ta4O15 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (2.57 Å) and three longer (2.63 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.57 Å) and three longer (2.59 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.08 Å. 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 three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are three shorter (1.96 Å) and three longer (2.06 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 a faceface with one SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There are three shorter (1.89 Å) and three longer (2.19 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 three Sr2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1298915},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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