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Title: Materials Data on Lu2TiO5 by Materials Project

Abstract

Lu2TiO5 crystallizes in the orthorhombic Pnma 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 hexagonal pyramids that share corners with two equivalent LuO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with five LuO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.23–2.33 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 hexagonal pyramids that share corners with two equivalent LuO7 hexagonal pyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with seven LuO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.28–2.32 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four LuO7 hexagonal pyramids, corners with two equivalent TiO5 trigonal bipyramids, and edges with four LuO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded tomore » four Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form distorted OLu3Ti tetrahedra that share corners with nine OLu4 tetrahedra and edges with five OLu3Ti tetrahedra. In the fourth O2- site, O2- is bonded to two Lu3+ and two equivalent Ti4+ atoms to form distorted OLu2Ti2 tetrahedra that share corners with six OLu4 tetrahedra and edges with five OLu3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form OLu3Ti tetrahedra that share corners with nine OLu4 tetrahedra and edges with four OLu3Ti tetrahedra.« less

Publication Date:
Other Number(s):
mp-771031
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; Lu2TiO5; Lu-O-Ti
OSTI Identifier:
1300247
DOI:
10.17188/1300247

Citation Formats

The Materials Project. Materials Data on Lu2TiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300247.
The Materials Project. Materials Data on Lu2TiO5 by Materials Project. United States. doi:10.17188/1300247.
The Materials Project. 2020. "Materials Data on Lu2TiO5 by Materials Project". United States. doi:10.17188/1300247. https://www.osti.gov/servlets/purl/1300247. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1300247,
title = {Materials Data on Lu2TiO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Lu2TiO5 crystallizes in the orthorhombic Pnma 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 hexagonal pyramids that share corners with two equivalent LuO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with five LuO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.23–2.33 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 hexagonal pyramids that share corners with two equivalent LuO7 hexagonal pyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with seven LuO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.28–2.32 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four LuO7 hexagonal pyramids, corners with two equivalent TiO5 trigonal bipyramids, and edges with four LuO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form distorted OLu3Ti tetrahedra that share corners with nine OLu4 tetrahedra and edges with five OLu3Ti tetrahedra. In the fourth O2- site, O2- is bonded to two Lu3+ and two equivalent Ti4+ atoms to form distorted OLu2Ti2 tetrahedra that share corners with six OLu4 tetrahedra and edges with five OLu3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form OLu3Ti tetrahedra that share corners with nine OLu4 tetrahedra and edges with four OLu3Ti tetrahedra.},
doi = {10.17188/1300247},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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