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Title: Materials Data on Mg2Ta4O9 by Materials Project

Abstract

Mg2Ta4O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with nine TaO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are three shorter (1.99 Å) and three longer (2.16 Å) Mg–O bond lengths. There are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with six equivalent MgO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are three shorter (2.11 Å) and three longer (2.19 Å) Ta–O bond lengths. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with six TaO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are three shorter (2.06 Å) and three longermore » (2.14 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Ta+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ta+3.50+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ta2 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1210704
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; Mg2Ta4O9; Mg-O-Ta
OSTI Identifier:
1707538
DOI:
https://doi.org/10.17188/1707538

Citation Formats

The Materials Project. Materials Data on Mg2Ta4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707538.
The Materials Project. Materials Data on Mg2Ta4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1707538
The Materials Project. 2020. "Materials Data on Mg2Ta4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1707538. https://www.osti.gov/servlets/purl/1707538. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1707538,
title = {Materials Data on Mg2Ta4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2Ta4O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with nine TaO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are three shorter (1.99 Å) and three longer (2.16 Å) Mg–O bond lengths. There are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with six equivalent MgO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are three shorter (2.11 Å) and three longer (2.19 Å) Ta–O bond lengths. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with six TaO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are three shorter (2.06 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 in a 4-coordinate geometry to one Mg2+ and three Ta+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ta+3.50+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ta2 trigonal pyramids.},
doi = {10.17188/1707538},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}