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Title: Materials Data on KMgNbO15 by Materials Project

Abstract

KMgNbO15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.62–3.18 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.92–2.34 Å. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are four shorter (2.00 Å) and two longer (2.31 Å) Mg–O bond lengths. Nb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nb–O bond distances ranging from 2.00–2.15 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Nb and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Nb,more » and one O atom. The O–O bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Nb and one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Nb and one O atom. The O–O bond length is 1.43 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Mg and one O atom. The O–O bond length is 1.29 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to one Mg and one O atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one K, one Nb, and one O atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. The O–O bond length is 1.38 Å. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Nb and one O atom. The O–O bond length is 1.37 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one K and one Mg atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one K, one Nb, and one O atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Nb and one O atom.« less

Publication Date:
Other Number(s):
mp-1181629
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; KMgNbO15; K-Mg-Nb-O
OSTI Identifier:
1665672
DOI:
https://doi.org/10.17188/1665672

Citation Formats

The Materials Project. Materials Data on KMgNbO15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1665672.
The Materials Project. Materials Data on KMgNbO15 by Materials Project. United States. doi:https://doi.org/10.17188/1665672
The Materials Project. 2020. "Materials Data on KMgNbO15 by Materials Project". United States. doi:https://doi.org/10.17188/1665672. https://www.osti.gov/servlets/purl/1665672. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1665672,
title = {Materials Data on KMgNbO15 by Materials Project},
author = {The Materials Project},
abstractNote = {KMgNbO15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.62–3.18 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.92–2.34 Å. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are four shorter (2.00 Å) and two longer (2.31 Å) Mg–O bond lengths. Nb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nb–O bond distances ranging from 2.00–2.15 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Nb and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Nb, and one O atom. The O–O bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Nb and one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Nb and one O atom. The O–O bond length is 1.43 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Mg and one O atom. The O–O bond length is 1.29 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to one Mg and one O atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one K, one Nb, and one O atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. The O–O bond length is 1.38 Å. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Nb and one O atom. The O–O bond length is 1.37 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one K and one Mg atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one K, one Nb, and one O atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Nb and one O atom.},
doi = {10.17188/1665672},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}