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Title: Materials Data on K4Nb15O24 by Materials Project

Abstract

K4Nb15O24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are a spread of K–O bond distances ranging from 2.91–2.97 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are four shorter (2.92 Å) and eight longer (2.95 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four KO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are a spread of K–O bond distances ranging from 2.90–2.99 Å. There are five inequivalent Nb+2.93+ sites. In the first Nb+2.93+ site, Nb+2.93+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five NbO5 square pyramids and faces with four KO12 cuboctahedra.more » There are a spread of Nb–O bond distances ranging from 1.95–2.15 Å. In the second Nb+2.93+ site, Nb+2.93+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.01–2.13 Å. In the third Nb+2.93+ site, Nb+2.93+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five NbO5 square pyramids and faces with four KO12 cuboctahedra. There are two shorter (2.07 Å) and three longer (2.11 Å) Nb–O bond lengths. In the fourth Nb+2.93+ site, Nb+2.93+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.13 Å) Nb–O bond lengths. In the fifth Nb+2.93+ site, Nb+2.93+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.07–2.14 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.93+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+ and three Nb+2.93+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb+2.93+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+ and three Nb+2.93+ atoms. In the fifth O2- site, O2- is bonded in a square co-planar geometry to four Nb+2.93+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+ and three Nb+2.93+ atoms. In the seventh O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.93+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+ and three Nb+2.93+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two equivalent Nb+2.93+ atoms.« less

Publication Date:
Other Number(s):
mp-757862
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; K4Nb15O24; K-Nb-O
OSTI Identifier:
1290911
DOI:
10.17188/1290911

Citation Formats

The Materials Project. Materials Data on K4Nb15O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290911.
The Materials Project. Materials Data on K4Nb15O24 by Materials Project. United States. doi:10.17188/1290911.
The Materials Project. 2020. "Materials Data on K4Nb15O24 by Materials Project". United States. doi:10.17188/1290911. https://www.osti.gov/servlets/purl/1290911. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1290911,
title = {Materials Data on K4Nb15O24 by Materials Project},
author = {The Materials Project},
abstractNote = {K4Nb15O24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are a spread of K–O bond distances ranging from 2.91–2.97 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are four shorter (2.92 Å) and eight longer (2.95 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four KO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are a spread of K–O bond distances ranging from 2.90–2.99 Å. There are five inequivalent Nb+2.93+ sites. In the first Nb+2.93+ site, Nb+2.93+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five NbO5 square pyramids and faces with four KO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 1.95–2.15 Å. In the second Nb+2.93+ site, Nb+2.93+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.01–2.13 Å. In the third Nb+2.93+ site, Nb+2.93+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five NbO5 square pyramids and faces with four KO12 cuboctahedra. There are two shorter (2.07 Å) and three longer (2.11 Å) Nb–O bond lengths. In the fourth Nb+2.93+ site, Nb+2.93+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.13 Å) Nb–O bond lengths. In the fifth Nb+2.93+ site, Nb+2.93+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.07–2.14 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.93+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+ and three Nb+2.93+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb+2.93+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+ and three Nb+2.93+ atoms. In the fifth O2- site, O2- is bonded in a square co-planar geometry to four Nb+2.93+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+ and three Nb+2.93+ atoms. In the seventh O2- site, O2- is bonded in a T-shaped geometry to three Nb+2.93+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+ and three Nb+2.93+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two equivalent Nb+2.93+ atoms.},
doi = {10.17188/1290911},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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