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Title: Materials Data on Mg4Ta2O9 by Materials Project

Abstract

Mg4Ta2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with six equivalent TaO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (2.09 Å) and three longer (2.17 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with six MgO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are three shorter (2.04 Å) and three longer (2.22 Å) Mg–O bond lengths. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with nine MgO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (1.92 Å) andmore » three longer (2.14 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ta5+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ta2 trigonal pyramids. In the second O2- site, O2- is bonded to three Mg2+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing OMg3Ta trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-17481
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; Mg4Ta2O9; Mg-O-Ta
OSTI Identifier:
1192528
DOI:
https://doi.org/10.17188/1192528

Citation Formats

The Materials Project. Materials Data on Mg4Ta2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192528.
The Materials Project. Materials Data on Mg4Ta2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1192528
The Materials Project. 2020. "Materials Data on Mg4Ta2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1192528. https://www.osti.gov/servlets/purl/1192528. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1192528,
title = {Materials Data on Mg4Ta2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg4Ta2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with six equivalent TaO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (2.09 Å) and three longer (2.17 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with six MgO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are three shorter (2.04 Å) and three longer (2.22 Å) Mg–O bond lengths. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with nine MgO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (1.92 Å) and three longer (2.14 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ta5+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ta2 trigonal pyramids. In the second O2- site, O2- is bonded to three Mg2+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing OMg3Ta trigonal pyramids.},
doi = {10.17188/1192528},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}