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Title: Materials Data on K3Nb3(BO6)2 by Materials Project

Abstract

K3Nb3B2O12 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 2.83–3.18 Å. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–29°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 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 Nb5+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Nb5+ atoms.

Publication Date:
Other Number(s):
mp-15248
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; K3Nb3(BO6)2; B-K-Nb-O
OSTI Identifier:
1191075
DOI:
10.17188/1191075

Citation Formats

The Materials Project. Materials Data on K3Nb3(BO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191075.
The Materials Project. Materials Data on K3Nb3(BO6)2 by Materials Project. United States. doi:10.17188/1191075.
The Materials Project. 2020. "Materials Data on K3Nb3(BO6)2 by Materials Project". United States. doi:10.17188/1191075. https://www.osti.gov/servlets/purl/1191075. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1191075,
title = {Materials Data on K3Nb3(BO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Nb3B2O12 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 2.83–3.18 Å. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–29°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 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 Nb5+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1191075},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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