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Title: Materials Data on K2CeTa5O15 by Materials Project

Abstract

K2CeTa5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.25 Å. Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.64 Å) and eight longer (2.71 Å) Ce–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 two equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–36°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is two shorter (1.98 Å) and four longer (2.00 Å) Ta–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the secondmore » O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ce3+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ce3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms.« less

Publication Date:
Other Number(s):
mp-21542
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; K2CeTa5O15; Ce-K-O-Ta
OSTI Identifier:
1196984
DOI:
https://doi.org/10.17188/1196984

Citation Formats

The Materials Project. Materials Data on K2CeTa5O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1196984.
The Materials Project. Materials Data on K2CeTa5O15 by Materials Project. United States. doi:https://doi.org/10.17188/1196984
The Materials Project. 2020. "Materials Data on K2CeTa5O15 by Materials Project". United States. doi:https://doi.org/10.17188/1196984. https://www.osti.gov/servlets/purl/1196984. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1196984,
title = {Materials Data on K2CeTa5O15 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CeTa5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.25 Å. Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.64 Å) and eight longer (2.71 Å) Ce–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 two equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–36°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is two shorter (1.98 Å) and four longer (2.00 Å) Ta–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ce3+, and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ce3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1196984},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}