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Title: Materials Data on Sm3GaO6 by Materials Project

Abstract

Sm3GaO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent SmO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, edges with eight SmO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.34–2.52 Å. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with five SmO7 pentagonal bipyramids, corners with three equivalent GaO4 tetrahedra, edges with five SmO7 pentagonal bipyramids, an edgeedge with one GaO4 tetrahedra, and a faceface with one SmO7 pentagonal bipyramid. There are a spread of Sm–O bond distances ranging from 2.28–2.67 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with seven SmO7 pentagonal bipyramids and edges with three SmO7 pentagonal bipyramids. There is one shorter (1.86 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 Sm3+ and one Ga3+more » atom to form distorted OSm3Ga tetrahedra that share corners with eight equivalent OSm4 tetrahedra, corners with four equivalent OSm3Ga trigonal pyramids, and edges with two equivalent OSm3Ga trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sm3+ and one Ga3+ atom. In the third O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm3Ga tetrahedra, corners with six equivalent OSm3Ga trigonal pyramids, edges with three equivalent OSm4 tetrahedra, and an edgeedge with one OSm3Ga trigonal pyramid. In the fourth O2- site, O2- is bonded to three Sm3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OSm3Ga trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-31110
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; Sm3GaO6; Ga-O-Sm
OSTI Identifier:
1205434
DOI:
10.17188/1205434

Citation Formats

The Materials Project. Materials Data on Sm3GaO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205434.
The Materials Project. Materials Data on Sm3GaO6 by Materials Project. United States. doi:10.17188/1205434.
The Materials Project. 2020. "Materials Data on Sm3GaO6 by Materials Project". United States. doi:10.17188/1205434. https://www.osti.gov/servlets/purl/1205434. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1205434,
title = {Materials Data on Sm3GaO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm3GaO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent SmO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, edges with eight SmO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.34–2.52 Å. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with five SmO7 pentagonal bipyramids, corners with three equivalent GaO4 tetrahedra, edges with five SmO7 pentagonal bipyramids, an edgeedge with one GaO4 tetrahedra, and a faceface with one SmO7 pentagonal bipyramid. There are a spread of Sm–O bond distances ranging from 2.28–2.67 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with seven SmO7 pentagonal bipyramids and edges with three SmO7 pentagonal bipyramids. There is one shorter (1.86 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 Sm3+ and one Ga3+ atom to form distorted OSm3Ga tetrahedra that share corners with eight equivalent OSm4 tetrahedra, corners with four equivalent OSm3Ga trigonal pyramids, and edges with two equivalent OSm3Ga trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sm3+ and one Ga3+ atom. In the third O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with six OSm3Ga tetrahedra, corners with six equivalent OSm3Ga trigonal pyramids, edges with three equivalent OSm4 tetrahedra, and an edgeedge with one OSm3Ga trigonal pyramid. In the fourth O2- site, O2- is bonded to three Sm3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OSm3Ga trigonal pyramids.},
doi = {10.17188/1205434},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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