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Title: Materials Data on LuTaTiO6 by Materials Project

Abstract

LuTiTaO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.63 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.31 Å. Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ta–O bond distances ranging from 1.87–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Ti4+, and one Ta5+ atom.more » In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Ti4+, and one Ta5+ atom.« less

Publication Date:
Other Number(s):
mp-1222583
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; LuTaTiO6; Lu-O-Ta-Ti
OSTI Identifier:
1664131
DOI:
https://doi.org/10.17188/1664131

Citation Formats

The Materials Project. Materials Data on LuTaTiO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664131.
The Materials Project. Materials Data on LuTaTiO6 by Materials Project. United States. doi:https://doi.org/10.17188/1664131
The Materials Project. 2020. "Materials Data on LuTaTiO6 by Materials Project". United States. doi:https://doi.org/10.17188/1664131. https://www.osti.gov/servlets/purl/1664131. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1664131,
title = {Materials Data on LuTaTiO6 by Materials Project},
author = {The Materials Project},
abstractNote = {LuTiTaO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.63 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.31 Å. Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ta–O bond distances ranging from 1.87–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Ti4+, and one Ta5+ atom.},
doi = {10.17188/1664131},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}