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Title: Materials Data on Th2Ta2O9 by Materials Project

Abstract

Ta2Th2O9 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.82 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.87 Å. In the third Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.24–2.83 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of Ta–O bond distances ranging from 1.92–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–47°. There are four shorter (1.98 Å) and two longer (2.04 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6more » octahedra. The corner-sharing octahedra tilt angles range from 28–62°. There are a spread of Ta–O bond distances ranging from 1.93–2.26 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Th4+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Th4+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Th4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Th4+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Th4+ and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Th4+ and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Th4+ and one Ta5+ atom.« less

Publication Date:
Other Number(s):
mp-29368
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; Th2Ta2O9; O-Ta-Th
OSTI Identifier:
1203715
DOI:
https://doi.org/10.17188/1203715

Citation Formats

The Materials Project. Materials Data on Th2Ta2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203715.
The Materials Project. Materials Data on Th2Ta2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1203715
The Materials Project. 2020. "Materials Data on Th2Ta2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1203715. https://www.osti.gov/servlets/purl/1203715. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1203715,
title = {Materials Data on Th2Ta2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta2Th2O9 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.82 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.87 Å. In the third Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.24–2.83 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of Ta–O bond distances ranging from 1.92–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–47°. There are four shorter (1.98 Å) and two longer (2.04 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–62°. There are a spread of Ta–O bond distances ranging from 1.93–2.26 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Th4+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Th4+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Th4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Th4+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Th4+ and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Th4+ and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Th4+ and one Ta5+ atom.},
doi = {10.17188/1203715},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}