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Title: Materials Data on La3GaO6 by Materials Project

Abstract

La3GaO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share a cornercorner with one LaO7 hexagonal pyramid, corners with four equivalent LaO7 pentagonal bipyramids, corners with three equivalent GaO4 tetrahedra, edges with three equivalent LaO7 hexagonal pyramids, edges with two equivalent LaO7 pentagonal bipyramids, an edgeedge with one GaO4 tetrahedra, and a faceface with one LaO7 pentagonal bipyramid. There are a spread of La–O bond distances ranging from 2.34–2.76 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with two equivalent LaO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, edges with two equivalent LaO7 hexagonal pyramids, edges with six equivalent LaO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.42–2.59 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one LaO7 hexagonal pyramid, corners with six equivalent LaO7 pentagonal bipyramids, an edgeedge with one LaO7 hexagonal pyramid, and edgesmore » with two equivalent LaO7 pentagonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with two equivalent OLa4 tetrahedra, corners with six equivalent OLa3Ga trigonal pyramids, edges with three equivalent OLa4 tetrahedra, and an edgeedge with one OLa3Ga trigonal pyramid. In the second O2- site, O2- is bonded to three La3+ and one Ga3+ atom to form distorted OLa3Ga trigonal pyramids that share corners with six equivalent OLa4 tetrahedra, corners with two equivalent OLa3Ga trigonal pyramids, an edgeedge with one OLa4 tetrahedra, and an edgeedge with one OLa3Ga trigonal pyramid. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent La3+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-754150
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; La3GaO6; Ga-La-O
OSTI Identifier:
1289267
DOI:
https://doi.org/10.17188/1289267

Citation Formats

The Materials Project. Materials Data on La3GaO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289267.
The Materials Project. Materials Data on La3GaO6 by Materials Project. United States. doi:https://doi.org/10.17188/1289267
The Materials Project. 2020. "Materials Data on La3GaO6 by Materials Project". United States. doi:https://doi.org/10.17188/1289267. https://www.osti.gov/servlets/purl/1289267. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289267,
title = {Materials Data on La3GaO6 by Materials Project},
author = {The Materials Project},
abstractNote = {La3GaO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share a cornercorner with one LaO7 hexagonal pyramid, corners with four equivalent LaO7 pentagonal bipyramids, corners with three equivalent GaO4 tetrahedra, edges with three equivalent LaO7 hexagonal pyramids, edges with two equivalent LaO7 pentagonal bipyramids, an edgeedge with one GaO4 tetrahedra, and a faceface with one LaO7 pentagonal bipyramid. There are a spread of La–O bond distances ranging from 2.34–2.76 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with two equivalent LaO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, edges with two equivalent LaO7 hexagonal pyramids, edges with six equivalent LaO7 pentagonal bipyramids, and an edgeedge with one GaO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.42–2.59 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one LaO7 hexagonal pyramid, corners with six equivalent LaO7 pentagonal bipyramids, an edgeedge with one LaO7 hexagonal pyramid, and edges with two equivalent LaO7 pentagonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with two equivalent OLa4 tetrahedra, corners with six equivalent OLa3Ga trigonal pyramids, edges with three equivalent OLa4 tetrahedra, and an edgeedge with one OLa3Ga trigonal pyramid. In the second O2- site, O2- is bonded to three La3+ and one Ga3+ atom to form distorted OLa3Ga trigonal pyramids that share corners with six equivalent OLa4 tetrahedra, corners with two equivalent OLa3Ga trigonal pyramids, an edgeedge with one OLa4 tetrahedra, and an edgeedge with one OLa3Ga trigonal pyramid. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent La3+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom.},
doi = {10.17188/1289267},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}