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Title: Materials Data on KNb8O14 by Materials Project

Abstract

KNb8O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent KO12 cuboctahedra, corners with four equivalent NbO5 square pyramids, edges with six NbO5 square pyramids, faces with four equivalent NbO6 octahedra, and faces with two equivalent NbO5 square pyramids. There are a spread of K–O bond distances ranging from 2.85–2.99 Å. There are three inequivalent Nb+3.38+ sites. In the first Nb+3.38+ site, Nb+3.38+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four equivalent NbO6 octahedra, corners with six equivalent NbO5 square pyramids, an edgeedge with one KO12 cuboctahedra, and a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of Nb–O bond distances ranging from 2.11–2.19 Å. In the second Nb+3.38+ site, Nb+3.38+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, edges with two equivalent NbO5 square pyramids, and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distancesmore » ranging from 2.00–2.09 Å. In the third Nb+3.38+ site, Nb+3.38+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one KO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one KO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–O bond distances ranging from 2.03–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.38+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.38+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+ and three Nb+3.38+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two equivalent Nb+3.38+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Nb+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Nb+3.38+ atoms.« less

Publication Date:
Other Number(s):
mp-22826
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; KNb8O14; K-Nb-O
OSTI Identifier:
1199005
DOI:
10.17188/1199005

Citation Formats

The Materials Project. Materials Data on KNb8O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199005.
The Materials Project. Materials Data on KNb8O14 by Materials Project. United States. doi:10.17188/1199005.
The Materials Project. 2020. "Materials Data on KNb8O14 by Materials Project". United States. doi:10.17188/1199005. https://www.osti.gov/servlets/purl/1199005. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1199005,
title = {Materials Data on KNb8O14 by Materials Project},
author = {The Materials Project},
abstractNote = {KNb8O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent KO12 cuboctahedra, corners with four equivalent NbO5 square pyramids, edges with six NbO5 square pyramids, faces with four equivalent NbO6 octahedra, and faces with two equivalent NbO5 square pyramids. There are a spread of K–O bond distances ranging from 2.85–2.99 Å. There are three inequivalent Nb+3.38+ sites. In the first Nb+3.38+ site, Nb+3.38+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four equivalent NbO6 octahedra, corners with six equivalent NbO5 square pyramids, an edgeedge with one KO12 cuboctahedra, and a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of Nb–O bond distances ranging from 2.11–2.19 Å. In the second Nb+3.38+ site, Nb+3.38+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, edges with two equivalent NbO5 square pyramids, and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.00–2.09 Å. In the third Nb+3.38+ site, Nb+3.38+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one KO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one KO12 cuboctahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–O bond distances ranging from 2.03–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.38+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.38+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+ and three Nb+3.38+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two equivalent Nb+3.38+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Nb+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Nb+3.38+ atoms.},
doi = {10.17188/1199005},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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