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

Title: Materials Data on KMg6CO8 by Materials Project

Abstract

KMg6CO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with four equivalent KO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.40 Å) and two longer (2.65 Å) K–O bond lengths. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent KO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.40 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.40 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent KO6 octahedra, and edges with eight MgO6more » octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of Mg–O bond distances ranging from 1.92–2.49 Å. C3+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, four equivalent Mg2+, and one C3+ atom. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with four equivalent OK2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to two equivalent K1+ and four Mg2+ atoms to form OK2Mg4 octahedra that share corners with four equivalent OK2Mg4 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four Mg2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1030964
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; KMg6CO8; C-K-Mg-O
OSTI Identifier:
1672114
DOI:
10.17188/1672114

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KMg6CO8 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1672114.
Persson, Kristin, & Project, Materials. Materials Data on KMg6CO8 by Materials Project. United States. doi:10.17188/1672114.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on KMg6CO8 by Materials Project". United States. doi:10.17188/1672114. https://www.osti.gov/servlets/purl/1672114. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1672114,
title = {Materials Data on KMg6CO8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KMg6CO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with four equivalent KO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.40 Å) and two longer (2.65 Å) K–O bond lengths. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent KO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.40 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.40 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent KO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of Mg–O bond distances ranging from 1.92–2.49 Å. C3+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, four equivalent Mg2+, and one C3+ atom. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with four equivalent OK2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to two equivalent K1+ and four Mg2+ atoms to form OK2Mg4 octahedra that share corners with four equivalent OK2Mg4 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four Mg2+ atoms.},
doi = {10.17188/1672114},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

Dataset:

Save / Share: