DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on KRbMg6O7 by Materials Project

Abstract

RbKMg6O7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.60 Å) and one longer (3.28 Å) Rb–O bond lengths. K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All K–O bond lengths are 2.45 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra and edges with eight MgO5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mg–O bond distances ranging from 2.00–2.39 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO5 square pyramids, edges with four equivalent MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. There are one shorter (2.11 Å) and four longer (2.15 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.87–2.59 Å. In the fourth Mg2+ site, Mg2+more » is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO5 square pyramids, edges with two equivalent MgO6 octahedra, and edges with six MgO5 square pyramids. There are one shorter (2.07 Å) and four longer (2.15 Å) Mg–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form distorted OMg5 square pyramids that share corners with five OMg5 square pyramids and edges with four equivalent OMg6 octahedra. In the second O2- site, O2- is bonded to five Mg2+ atoms to form distorted OMg5 square pyramids that share corners with five OMg5 square pyramids, edges with four equivalent OMg6 octahedra, and edges with four equivalent ORbMg5 square pyramids. In the third O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 square pyramids that share corners with four equivalent ORbMg5 square pyramids, edges with four equivalent OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent K1+, and one Mg2+ atom. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with four equivalent OMg6 octahedra, and edges with six OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 4–7°.« less

Authors:
Publication Date:
Other Number(s):
mp-1031270
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KRbMg6O7; K-Mg-O-Rb
OSTI Identifier:
1681574
DOI:
https://doi.org/10.17188/1681574

Citation Formats

The Materials Project. Materials Data on KRbMg6O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681574.
The Materials Project. Materials Data on KRbMg6O7 by Materials Project. United States. doi:https://doi.org/10.17188/1681574
The Materials Project. 2020. "Materials Data on KRbMg6O7 by Materials Project". United States. doi:https://doi.org/10.17188/1681574. https://www.osti.gov/servlets/purl/1681574. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1681574,
title = {Materials Data on KRbMg6O7 by Materials Project},
author = {The Materials Project},
abstractNote = {RbKMg6O7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.60 Å) and one longer (3.28 Å) Rb–O bond lengths. K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All K–O bond lengths are 2.45 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra and edges with eight MgO5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mg–O bond distances ranging from 2.00–2.39 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO5 square pyramids, edges with four equivalent MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. There are one shorter (2.11 Å) and four longer (2.15 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.87–2.59 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO5 square pyramids, edges with two equivalent MgO6 octahedra, and edges with six MgO5 square pyramids. There are one shorter (2.07 Å) and four longer (2.15 Å) Mg–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form distorted OMg5 square pyramids that share corners with five OMg5 square pyramids and edges with four equivalent OMg6 octahedra. In the second O2- site, O2- is bonded to five Mg2+ atoms to form distorted OMg5 square pyramids that share corners with five OMg5 square pyramids, edges with four equivalent OMg6 octahedra, and edges with four equivalent ORbMg5 square pyramids. In the third O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 square pyramids that share corners with four equivalent ORbMg5 square pyramids, edges with four equivalent OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent K1+, and one Mg2+ atom. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with four equivalent OMg6 octahedra, and edges with six OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 4–7°.},
doi = {10.17188/1681574},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}