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Title: Materials Data on MgTa2Zn2O8 by Materials Project

Abstract

MgTa2Zn2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four equivalent MgO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ta–O bond distances ranging from 1.85–2.27 Å. Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and three equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Ta5+ atoms. In themore » fourth O2- site, O2- is bonded to one Ta5+ and three equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OTaZn3 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1210631
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; MgTa2Zn2O8; Mg-O-Ta-Zn
OSTI Identifier:
1744200
DOI:
https://doi.org/10.17188/1744200

Citation Formats

The Materials Project. Materials Data on MgTa2Zn2O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744200.
The Materials Project. Materials Data on MgTa2Zn2O8 by Materials Project. United States. doi:https://doi.org/10.17188/1744200
The Materials Project. 2020. "Materials Data on MgTa2Zn2O8 by Materials Project". United States. doi:https://doi.org/10.17188/1744200. https://www.osti.gov/servlets/purl/1744200. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744200,
title = {Materials Data on MgTa2Zn2O8 by Materials Project},
author = {The Materials Project},
abstractNote = {MgTa2Zn2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four equivalent MgO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ta–O bond distances ranging from 1.85–2.27 Å. Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and three equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded to one Ta5+ and three equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OTaZn3 trigonal pyramids.},
doi = {10.17188/1744200},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}