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Title: Materials Data on HfMg6SbO8 by Materials Project

Abstract

Mg6HfSbO8 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 MgO6 octahedra that share corners with four equivalent MgO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with eight equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.18 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 two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with eight equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.18 Å) and two longer (2.55 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with two equivalent HfO6 octahedra, corners with five equivalent MgO5 square pyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 81°. There are three shorter (2.19more » Å) and two longer (2.21 Å) Mg–O bond lengths. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent HfO6 octahedra, and corners with eight equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.18 Å) and two longer (2.43 Å) Hf–O bond lengths. Sb is bonded in a square co-planar geometry to four equivalent O atoms. All Sb–O bond lengths are 2.18 Å. There are five inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five equivalent OMg5 square pyramids and edges with eight OHfMg5 octahedra. In the second O site, O is bonded to five Mg and one Hf atom to form distorted OHfMg5 octahedra that share corners with six equivalent OHfMg5 octahedra, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–18°. In the third O site, O is bonded in a distorted square co-planar geometry to two equivalent Hf and two equivalent Sb atoms. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with eight OHfMg5 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with eight OHfMg5 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.19 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1033234
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; HfMg6SbO8; Hf-Mg-O-Sb
OSTI Identifier:
1672622
DOI:
https://doi.org/10.17188/1672622

Citation Formats

The Materials Project. Materials Data on HfMg6SbO8 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1672622.
The Materials Project. Materials Data on HfMg6SbO8 by Materials Project. United States. doi:https://doi.org/10.17188/1672622
The Materials Project. 2017. "Materials Data on HfMg6SbO8 by Materials Project". United States. doi:https://doi.org/10.17188/1672622. https://www.osti.gov/servlets/purl/1672622. Pub date:Thu May 25 00:00:00 EDT 2017
@article{osti_1672622,
title = {Materials Data on HfMg6SbO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6HfSbO8 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 MgO6 octahedra that share corners with four equivalent MgO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with eight equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.18 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 two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with eight equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.18 Å) and two longer (2.55 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with two equivalent HfO6 octahedra, corners with five equivalent MgO5 square pyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 81°. There are three shorter (2.19 Å) and two longer (2.21 Å) Mg–O bond lengths. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent HfO6 octahedra, and corners with eight equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.18 Å) and two longer (2.43 Å) Hf–O bond lengths. Sb is bonded in a square co-planar geometry to four equivalent O atoms. All Sb–O bond lengths are 2.18 Å. There are five inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five equivalent OMg5 square pyramids and edges with eight OHfMg5 octahedra. In the second O site, O is bonded to five Mg and one Hf atom to form distorted OHfMg5 octahedra that share corners with six equivalent OHfMg5 octahedra, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–18°. In the third O site, O is bonded in a distorted square co-planar geometry to two equivalent Hf and two equivalent Sb atoms. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with eight OHfMg5 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with eight OHfMg5 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.19 Å.},
doi = {10.17188/1672622},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}