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Title: Materials Data on Y2O3 by Materials Project

Abstract

Y2O3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.56 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.63 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Y–O bond distances ranging from 2.21–2.37 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Y–O bond distances ranging from 2.23–2.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share a cornercorner with one OY5 square pyramid, corners with five OY4 tetrahedra, corners with three equivalent OY4 trigonal pyramids,more » edges with two equivalent OY5 square pyramids, and edges with two equivalent OY4 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Y3+ atoms. In the third O2- site, O2- is bonded to five Y3+ atoms to form distorted OY5 square pyramids that share corners with two equivalent OY5 square pyramids, corners with five OY4 tetrahedra, corners with three equivalent OY4 trigonal pyramids, edges with three OY5 square pyramids, and edges with three OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with five OY5 square pyramids, corners with five OY4 tetrahedra, corners with two equivalent OY4 trigonal pyramids, and edges with three equivalent OY5 square pyramids. In the fifth O2- site, O2- is bonded to five Y3+ atoms to form distorted OY5 square pyramids that share corners with two equivalent OY5 square pyramids, corners with three equivalent OY4 tetrahedra, corners with two equivalent OY4 trigonal pyramids, edges with five OY5 square pyramids, and edges with three equivalent OY4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with seven OY5 square pyramids, corners with five OY4 tetrahedra, corners with two equivalent OY4 trigonal pyramids, an edgeedge with one OY5 square pyramid, and edges with two equivalent OY4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-777514
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; Y2O3; O-Y
OSTI Identifier:
1305148
DOI:
10.17188/1305148

Citation Formats

The Materials Project. Materials Data on Y2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305148.
The Materials Project. Materials Data on Y2O3 by Materials Project. United States. doi:10.17188/1305148.
The Materials Project. 2020. "Materials Data on Y2O3 by Materials Project". United States. doi:10.17188/1305148. https://www.osti.gov/servlets/purl/1305148. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1305148,
title = {Materials Data on Y2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2O3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.56 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.63 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Y–O bond distances ranging from 2.21–2.37 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Y–O bond distances ranging from 2.23–2.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share a cornercorner with one OY5 square pyramid, corners with five OY4 tetrahedra, corners with three equivalent OY4 trigonal pyramids, edges with two equivalent OY5 square pyramids, and edges with two equivalent OY4 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Y3+ atoms. In the third O2- site, O2- is bonded to five Y3+ atoms to form distorted OY5 square pyramids that share corners with two equivalent OY5 square pyramids, corners with five OY4 tetrahedra, corners with three equivalent OY4 trigonal pyramids, edges with three OY5 square pyramids, and edges with three OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with five OY5 square pyramids, corners with five OY4 tetrahedra, corners with two equivalent OY4 trigonal pyramids, and edges with three equivalent OY5 square pyramids. In the fifth O2- site, O2- is bonded to five Y3+ atoms to form distorted OY5 square pyramids that share corners with two equivalent OY5 square pyramids, corners with three equivalent OY4 tetrahedra, corners with two equivalent OY4 trigonal pyramids, edges with five OY5 square pyramids, and edges with three equivalent OY4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with seven OY5 square pyramids, corners with five OY4 tetrahedra, corners with two equivalent OY4 trigonal pyramids, an edgeedge with one OY5 square pyramid, and edges with two equivalent OY4 tetrahedra.},
doi = {10.17188/1305148},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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