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Title: Materials Data on BaSrLu4O8 by Materials Project

Abstract

BaSrLu4O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.87 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.90 Å. There are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Lu–O bond distances ranging from 2.21–2.30 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Lu–O bond distances ranging from 2.19–2.30 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Lu–O bond distances ranging from 2.19–2.28 Å. In the fourth Lu3+ site, Lu3+ is bonded to sixmore » O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Lu–O bond distances ranging from 2.22–2.31 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Lu3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Lu3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and three Lu3+ atoms to form distorted edge-sharing OBa2Lu3 square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Lu3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Sr2+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Lu3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1227564
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; BaSrLu4O8; Ba-Lu-O-Sr
OSTI Identifier:
1691283
DOI:
https://doi.org/10.17188/1691283

Citation Formats

The Materials Project. Materials Data on BaSrLu4O8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1691283.
The Materials Project. Materials Data on BaSrLu4O8 by Materials Project. United States. doi:https://doi.org/10.17188/1691283
The Materials Project. 2019. "Materials Data on BaSrLu4O8 by Materials Project". United States. doi:https://doi.org/10.17188/1691283. https://www.osti.gov/servlets/purl/1691283. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1691283,
title = {Materials Data on BaSrLu4O8 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSrLu4O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.87 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.90 Å. There are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Lu–O bond distances ranging from 2.21–2.30 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Lu–O bond distances ranging from 2.19–2.30 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Lu–O bond distances ranging from 2.19–2.28 Å. In the fourth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Lu–O bond distances ranging from 2.22–2.31 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Lu3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Lu3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and three Lu3+ atoms to form distorted edge-sharing OBa2Lu3 square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Lu3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Sr2+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Lu3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms.},
doi = {10.17188/1691283},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}