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Title: Materials Data on K3Ta3(BO6)2 by Materials Project

Abstract

K3Ta3B2O12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.17 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–29°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+, one Ta5+, and one B3+ atom. 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 distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Ta5+ atoms.

Publication Date:
Other Number(s):
mp-9870
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; K3Ta3(BO6)2; B-K-O-Ta
OSTI Identifier:
1316762
DOI:
https://doi.org/10.17188/1316762

Citation Formats

The Materials Project. Materials Data on K3Ta3(BO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316762.
The Materials Project. Materials Data on K3Ta3(BO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1316762
The Materials Project. 2020. "Materials Data on K3Ta3(BO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1316762. https://www.osti.gov/servlets/purl/1316762. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1316762,
title = {Materials Data on K3Ta3(BO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Ta3B2O12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.17 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–29°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+, one Ta5+, and one B3+ atom. 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 distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1316762},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}