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Title: Materials Data on K3Ta3Si2O13 by Materials Project

Abstract

K3Ta3Si2O13 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.95–3.37 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to fifteen O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.27 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There is three shorter (1.62 Å) and one longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2-more » is bonded in a distorted linear geometry to three equivalent K1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four K1+, one Ta5+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Ta5+ atoms.« less

Publication Date:
Other Number(s):
mp-16855
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; K3Ta3Si2O13; K-O-Si-Ta
OSTI Identifier:
1192207
DOI:
https://doi.org/10.17188/1192207

Citation Formats

The Materials Project. Materials Data on K3Ta3Si2O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192207.
The Materials Project. Materials Data on K3Ta3Si2O13 by Materials Project. United States. doi:https://doi.org/10.17188/1192207
The Materials Project. 2020. "Materials Data on K3Ta3Si2O13 by Materials Project". United States. doi:https://doi.org/10.17188/1192207. https://www.osti.gov/servlets/purl/1192207. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1192207,
title = {Materials Data on K3Ta3Si2O13 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Ta3Si2O13 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.95–3.37 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to fifteen O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.27 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There is three shorter (1.62 Å) and one longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four K1+, one Ta5+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1192207},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}