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Title: Materials Data on KTa(BO3)2 by Materials Project

Abstract

KTaB2O6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.39 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ta–O bond distances ranging from 1.86–2.10 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one B3+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ta5+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent B3+ atoms.

Publication Date:
Other Number(s):
mp-555150
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; KTa(BO3)2; B-K-O-Ta
OSTI Identifier:
1268660
DOI:
10.17188/1268660

Citation Formats

The Materials Project. Materials Data on KTa(BO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268660.
The Materials Project. Materials Data on KTa(BO3)2 by Materials Project. United States. doi:10.17188/1268660.
The Materials Project. 2020. "Materials Data on KTa(BO3)2 by Materials Project". United States. doi:10.17188/1268660. https://www.osti.gov/servlets/purl/1268660. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268660,
title = {Materials Data on KTa(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KTaB2O6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.39 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ta–O bond distances ranging from 1.86–2.10 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one B3+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ta5+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent B3+ atoms.},
doi = {10.17188/1268660},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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