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Title: Materials Data on La2Sc2O5 by Materials Project

Abstract

La2Sc2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.73 Å. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.71 Å. There are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ScO6 octahedra and corners with two ScO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Sc–O bond distances ranging from 2.09–2.12 Å. In the second Sc2+ site, Sc2+ is bonded to four O2- atoms to form ScO4 trigonal pyramids that share corners with two equivalent ScO6 octahedra and corners with two equivalent ScO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sc–O bond distances ranging from 2.06–2.13 Å. In the third Sc2+ site, Sc2+ is bonded to four O2- atoms to form ScO4 trigonal pyramidsmore » that share corners with two equivalent ScO6 octahedra and corners with two equivalent ScO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sc–O bond distances ranging from 2.06–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Sc2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Sc2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Sc2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Sc2+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two Sc2+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two Sc2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1097046
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; La2Sc2O5; La-O-Sc
OSTI Identifier:
1758330
DOI:
https://doi.org/10.17188/1758330

Citation Formats

The Materials Project. Materials Data on La2Sc2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758330.
The Materials Project. Materials Data on La2Sc2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1758330
The Materials Project. 2020. "Materials Data on La2Sc2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1758330. https://www.osti.gov/servlets/purl/1758330. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758330,
title = {Materials Data on La2Sc2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {La2Sc2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.73 Å. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.71 Å. There are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ScO6 octahedra and corners with two ScO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Sc–O bond distances ranging from 2.09–2.12 Å. In the second Sc2+ site, Sc2+ is bonded to four O2- atoms to form ScO4 trigonal pyramids that share corners with two equivalent ScO6 octahedra and corners with two equivalent ScO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sc–O bond distances ranging from 2.06–2.13 Å. In the third Sc2+ site, Sc2+ is bonded to four O2- atoms to form ScO4 trigonal pyramids that share corners with two equivalent ScO6 octahedra and corners with two equivalent ScO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sc–O bond distances ranging from 2.06–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Sc2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Sc2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Sc2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Sc2+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two Sc2+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two Sc2+ atoms.},
doi = {10.17188/1758330},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}