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Title: Materials Data on Tm3TaO7 by Materials Project

Abstract

Tm3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent TmO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Tm–O bond distances ranging from 2.18–2.60 Å. In the second Tm3+ site, Tm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.63 Å) Tm–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent TmO7 pentagonal bipyramids, and edges with four equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.96 Å) and four longer (1.99 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. In themore » second O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tm3+ and two equivalent Ta5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1305999
Report Number(s):
mp-779012
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Tm3TaO7; O-Ta-Tm

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Tm3TaO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305999.
Persson, Kristin, & Project, Materials. Materials Data on Tm3TaO7 by Materials Project. United States. https://doi.org/10.17188/1305999
Persson, Kristin, and Project, Materials. Sat . "Materials Data on Tm3TaO7 by Materials Project". United States. https://doi.org/10.17188/1305999. https://www.osti.gov/servlets/purl/1305999.
@article{osti_1305999,
title = {Materials Data on Tm3TaO7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Tm3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent TmO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Tm–O bond distances ranging from 2.18–2.60 Å. In the second Tm3+ site, Tm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.63 Å) Tm–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent TmO7 pentagonal bipyramids, and edges with four equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.96 Å) and four longer (1.99 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tm3+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1305999},
url = {https://www.osti.gov/biblio/1305999}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}