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Title: Materials Data on Tm3TaO7 by Materials Project

Abstract

Tm3TaO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.28–2.38 Å. In the second 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 octahedra tilt angles range from 35–45°. There are a spread of Tm–O bond distances ranging from 2.21–2.60 Å. 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 40°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tm3+ and one Ta5+ atom to form distorted OTm3Ta tetrahedra that share corners with four equivalent OTm4 tetrahedramore » and edges with four OTm3Ta tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent 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. In the fourth O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of corner and edge-sharing OTm4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-779096
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; Tm3TaO7; O-Ta-Tm
OSTI Identifier:
1306037
DOI:
10.17188/1306037

Citation Formats

The Materials Project. Materials Data on Tm3TaO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306037.
The Materials Project. Materials Data on Tm3TaO7 by Materials Project. United States. doi:10.17188/1306037.
The Materials Project. 2020. "Materials Data on Tm3TaO7 by Materials Project". United States. doi:10.17188/1306037. https://www.osti.gov/servlets/purl/1306037. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1306037,
title = {Materials Data on Tm3TaO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Tm3TaO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.28–2.38 Å. In the second 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 octahedra tilt angles range from 35–45°. There are a spread of Tm–O bond distances ranging from 2.21–2.60 Å. 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 40°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tm3+ and one Ta5+ atom to form distorted OTm3Ta tetrahedra that share corners with four equivalent OTm4 tetrahedra and edges with four OTm3Ta tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent 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. In the fourth O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of corner and edge-sharing OTm4 tetrahedra.},
doi = {10.17188/1306037},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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