U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1098122
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; K-Mg-Nb; KMg6Nb; crystal structure
- OSTI Identifier:
- 1685362
- DOI:
- https://doi.org/10.17188/1685362
Citation Formats
Materials Data on KMg6Nb by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1685362.
Materials Data on KMg6Nb by Materials Project. United States. doi:https://doi.org/10.17188/1685362
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},
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}
}