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Title: Materials Data on Ca5Ta4O15 by Materials Project

Abstract

Ca5Ta4O15 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.32 Å) and six longer (2.92 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.37 Å) and six longer (2.87 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six equivalent CaO12 cuboctahedra and faces with eight TaO6 octahedra. There are six shorter (2.72 Å) and six longer (2.82 Å) Ca–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 three equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There is three shorter (1.96 Å) and three longer (2.02 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share cornersmore » with three equivalent TaO6 octahedra and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (1.90 Å) and three longer (2.12 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Ca2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and two Ta5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-769280
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; Ca5Ta4O15; Ca-O-Ta
OSTI Identifier:
1298696
DOI:
10.17188/1298696

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca5Ta4O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298696.
Persson, Kristin, & Project, Materials. Materials Data on Ca5Ta4O15 by Materials Project. United States. doi:10.17188/1298696.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca5Ta4O15 by Materials Project". United States. doi:10.17188/1298696. https://www.osti.gov/servlets/purl/1298696. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1298696,
title = {Materials Data on Ca5Ta4O15 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca5Ta4O15 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.32 Å) and six longer (2.92 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.37 Å) and six longer (2.87 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six equivalent CaO12 cuboctahedra and faces with eight TaO6 octahedra. There are six shorter (2.72 Å) and six longer (2.82 Å) Ca–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 three equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There is three shorter (1.96 Å) and three longer (2.02 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (1.90 Å) and three longer (2.12 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Ca2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and two Ta5+ atoms.},
doi = {10.17188/1298696},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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