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Title: Materials Data on HfMg6CO8 by Materials Project

Abstract

Mg6HfCO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.27 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra and edges with four equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.41 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.63 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra and edges with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.13 Å) Hf–O bond lengths. C is bonded in a square co-planar geometry to four equivalent O atoms. All C–O bond lengths aremore » 2.13 Å. There are four inequivalent O sites. In the first O site, O is bonded to four equivalent Mg and one Hf atom to form distorted OHfMg4 trigonal bipyramids that share corners with five equivalent OHfMg4 trigonal bipyramids and edges with eight OMg6 octahedra. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with four equivalent OHf2Mg4 octahedra, and edges with four equivalent OHfMg4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–12°. In the third O site, O is bonded in a distorted square co-planar geometry to four Mg and two equivalent C atoms. In the fourth O site, O is bonded to four Mg and two equivalent Hf atoms to form distorted OHf2Mg4 octahedra that share corners with four equivalent OHf2Mg4 octahedra, edges with eight OMg6 octahedra, and edges with four equivalent OHfMg4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-1033209
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; HfMg6CO8; C-Hf-Mg-O
OSTI Identifier:
1674897
DOI:
https://doi.org/10.17188/1674897

Citation Formats

The Materials Project. Materials Data on HfMg6CO8 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1674897.
The Materials Project. Materials Data on HfMg6CO8 by Materials Project. United States. doi:https://doi.org/10.17188/1674897
The Materials Project. 2017. "Materials Data on HfMg6CO8 by Materials Project". United States. doi:https://doi.org/10.17188/1674897. https://www.osti.gov/servlets/purl/1674897. Pub date:Thu May 25 00:00:00 EDT 2017
@article{osti_1674897,
title = {Materials Data on HfMg6CO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6HfCO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.27 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra and edges with four equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.41 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.63 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra and edges with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.13 Å) Hf–O bond lengths. C is bonded in a square co-planar geometry to four equivalent O atoms. All C–O bond lengths are 2.13 Å. There are four inequivalent O sites. In the first O site, O is bonded to four equivalent Mg and one Hf atom to form distorted OHfMg4 trigonal bipyramids that share corners with five equivalent OHfMg4 trigonal bipyramids and edges with eight OMg6 octahedra. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with four equivalent OHf2Mg4 octahedra, and edges with four equivalent OHfMg4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–12°. In the third O site, O is bonded in a distorted square co-planar geometry to four Mg and two equivalent C atoms. In the fourth O site, O is bonded to four Mg and two equivalent Hf atoms to form distorted OHf2Mg4 octahedra that share corners with four equivalent OHf2Mg4 octahedra, edges with eight OMg6 octahedra, and edges with four equivalent OHfMg4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1674897},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}