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Title: Materials Data on Ca5Ta4O15 by Materials Project

Abstract

Ca5Ta4O15 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.42 Å) and three longer (2.43 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.49 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 (2.75 Å) and six longer (2.77 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 0–22°. There is three shorter (1.97 Å) and three longer (2.01 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 22°. There are three shorter (1.91 Å) and three longer (2.13 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms.« less

Publication Date:
Other Number(s):
mp-769610
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:
1298946
DOI:
10.17188/1298946

Citation Formats

The Materials Project. Materials Data on Ca5Ta4O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298946.
The Materials Project. Materials Data on Ca5Ta4O15 by Materials Project. United States. doi:10.17188/1298946.
The Materials Project. 2020. "Materials Data on Ca5Ta4O15 by Materials Project". United States. doi:10.17188/1298946. https://www.osti.gov/servlets/purl/1298946. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1298946,
title = {Materials Data on Ca5Ta4O15 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Ta4O15 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.42 Å) and three longer (2.43 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.49 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 (2.75 Å) and six longer (2.77 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 0–22°. There is three shorter (1.97 Å) and three longer (2.01 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 22°. There are three shorter (1.91 Å) and three longer (2.13 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1298946},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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