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Title: Materials Data on Lu3TaO7 by Materials Project

Abstract

Lu3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Lu–O bond distances ranging from 2.16–2.64 Å. In the second Lu3+ site, Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.59 Å) Lu–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 LuO7 pentagonal bipyramids, and edges with four equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.95 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 Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In themore » second O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms.« less

Publication Date:
Other Number(s):
mp-752641
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; Lu3TaO7; Lu-O-Ta
OSTI Identifier:
1288714
DOI:
https://doi.org/10.17188/1288714

Citation Formats

The Materials Project. Materials Data on Lu3TaO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288714.
The Materials Project. Materials Data on Lu3TaO7 by Materials Project. United States. doi:https://doi.org/10.17188/1288714
The Materials Project. 2020. "Materials Data on Lu3TaO7 by Materials Project". United States. doi:https://doi.org/10.17188/1288714. https://www.osti.gov/servlets/purl/1288714. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1288714,
title = {Materials Data on Lu3TaO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Lu3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Lu–O bond distances ranging from 2.16–2.64 Å. In the second Lu3+ site, Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.59 Å) Lu–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 LuO7 pentagonal bipyramids, and edges with four equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.95 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 Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1288714},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}