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Title: Materials Data on KMg6Nb by Materials Project

Abstract

KMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with six equivalent KMg12 cuboctahedra, edges with four equivalent MgK2Mg8Nb2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent MgK2Mg8Nb2 cuboctahedra, and faces with six equivalent NbMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.23–3.29 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent K, five Mg, and two equivalent Nb atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.23 Å. Both Mg–Nb bond lengths are 3.08 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, six Mg, and two equivalent Nb atoms. All Mg–Mg bond lengths are 3.18 Å. Both Mg–Nb bond lengths are 3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, eight Mg, and two equivalent Nb atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.44 Å. There are one shorter (3.23 Å) and one longer (3.28 Å) Mg–Nbmore » bond lengths. In the fourth Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Nb atoms to form distorted MgK2Mg8Nb2 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with six equivalent MgK2Mg8Nb2 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent MgK2Mg8Nb2 cuboctahedra, and faces with two equivalent NbMg12 cuboctahedra. Both Mg–Nb bond lengths are 3.29 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent MgK2Mg8Nb2 cuboctahedra, corners with six equivalent NbMg12 cuboctahedra, edges with two equivalent MgK2Mg8Nb2 cuboctahedra, faces with two equivalent MgK2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent KMg12 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1098122
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; KMg6Nb; K-Mg-Nb
OSTI Identifier:
1685362
DOI:
https://doi.org/10.17188/1685362

Citation Formats

The Materials Project. Materials Data on KMg6Nb by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685362.
The Materials Project. Materials Data on KMg6Nb by Materials Project. United States. doi:https://doi.org/10.17188/1685362
The Materials Project. 2020. "Materials Data on KMg6Nb by Materials Project". United States. doi:https://doi.org/10.17188/1685362. https://www.osti.gov/servlets/purl/1685362. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1685362,
title = {Materials Data on KMg6Nb by Materials Project},
author = {The Materials Project},
abstractNote = {KMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with six equivalent KMg12 cuboctahedra, edges with four equivalent MgK2Mg8Nb2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent MgK2Mg8Nb2 cuboctahedra, and faces with six equivalent NbMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.23–3.29 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent K, five Mg, and two equivalent Nb atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.23 Å. Both Mg–Nb bond lengths are 3.08 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, six Mg, and two equivalent Nb atoms. All Mg–Mg bond lengths are 3.18 Å. Both Mg–Nb bond lengths are 3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, eight Mg, and two equivalent Nb atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.44 Å. There are one shorter (3.23 Å) and one longer (3.28 Å) Mg–Nb bond lengths. In the fourth Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Nb atoms to form distorted MgK2Mg8Nb2 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with six equivalent MgK2Mg8Nb2 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent MgK2Mg8Nb2 cuboctahedra, and faces with two equivalent NbMg12 cuboctahedra. Both Mg–Nb bond lengths are 3.29 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent MgK2Mg8Nb2 cuboctahedra, corners with six equivalent NbMg12 cuboctahedra, edges with two equivalent MgK2Mg8Nb2 cuboctahedra, faces with two equivalent MgK2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent KMg12 cuboctahedra.},
doi = {10.17188/1685362},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}