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Title: Materials Data on Er3GaO6 by Materials Project

Abstract

Er3GaO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, edges with two equivalent ErO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.25–2.41 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.54 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one ErO7 pentagonal bipyramid and an edgeedge with one ErO7 pentagonal bipyramid. There is one shorter (1.85 Å) and three longer (1.89 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one Ga3+ atom to form distorted OEr3Ga tetrahedra that share corners with eight equivalent OEr4 tetrahedra, corners with four equivalent OEr3Ga trigonal pyramids, and edges with two equivalent OEr3Ga trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinatemore » geometry to four equivalent Er3+ and one Ga3+ atom. In the third O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with six OEr3Ga tetrahedra, corners with six equivalent OEr3Ga trigonal pyramids, edges with three equivalent OEr4 tetrahedra, and an edgeedge with one OEr3Ga trigonal pyramid. In the fourth O2- site, O2- is bonded to three Er3+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing OEr3Ga trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-31115
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; Er3GaO6; Er-Ga-O
OSTI Identifier:
1205438
DOI:
https://doi.org/10.17188/1205438

Citation Formats

The Materials Project. Materials Data on Er3GaO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205438.
The Materials Project. Materials Data on Er3GaO6 by Materials Project. United States. doi:https://doi.org/10.17188/1205438
The Materials Project. 2020. "Materials Data on Er3GaO6 by Materials Project". United States. doi:https://doi.org/10.17188/1205438. https://www.osti.gov/servlets/purl/1205438. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1205438,
title = {Materials Data on Er3GaO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Er3GaO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, edges with two equivalent ErO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.25–2.41 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.54 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one ErO7 pentagonal bipyramid and an edgeedge with one ErO7 pentagonal bipyramid. There is one shorter (1.85 Å) and three longer (1.89 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one Ga3+ atom to form distorted OEr3Ga tetrahedra that share corners with eight equivalent OEr4 tetrahedra, corners with four equivalent OEr3Ga trigonal pyramids, and edges with two equivalent OEr3Ga trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Er3+ and one Ga3+ atom. In the third O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with six OEr3Ga tetrahedra, corners with six equivalent OEr3Ga trigonal pyramids, edges with three equivalent OEr4 tetrahedra, and an edgeedge with one OEr3Ga trigonal pyramid. In the fourth O2- site, O2- is bonded to three Er3+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing OEr3Ga trigonal pyramids.},
doi = {10.17188/1205438},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}