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Title: Materials Data on K7Ta(SO4)6 by Materials Project

Abstract

K7Ta(SO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with six equivalent KO6 octahedra. All K–O bond lengths are 2.74 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with six equivalent SO4 tetrahedra, and edges with three KO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of K–O bond distances ranging from 2.72–2.98 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Ta–O bond lengths are 1.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with seven KO6 octahedra. The corner-sharing octahedra tilt angles range from 28–64°. There are a spread of S–O bond distances ranging from 1.47–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in amore » distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-17455
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K7Ta(SO4)6; K-O-S-Ta
OSTI Identifier:
1192515
DOI:
https://doi.org/10.17188/1192515

Citation Formats

The Materials Project. Materials Data on K7Ta(SO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192515.
The Materials Project. Materials Data on K7Ta(SO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1192515
The Materials Project. 2020. "Materials Data on K7Ta(SO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1192515. https://www.osti.gov/servlets/purl/1192515. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1192515,
title = {Materials Data on K7Ta(SO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {K7Ta(SO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with six equivalent KO6 octahedra. All K–O bond lengths are 2.74 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with six equivalent SO4 tetrahedra, and edges with three KO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of K–O bond distances ranging from 2.72–2.98 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Ta–O bond lengths are 1.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with seven KO6 octahedra. The corner-sharing octahedra tilt angles range from 28–64°. There are a spread of S–O bond distances ranging from 1.47–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom.},
doi = {10.17188/1192515},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}