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Title: Materials Data on BaSrTm4O8 by Materials Project

Abstract

BaSrTm4O8 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 2.71–2.89 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.91 Å. There are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Tm–O bond distances ranging from 2.21–2.31 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Tm–O bond distances ranging from 2.24–2.34 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Tm–O bond distances ranging from 2.23–2.32 Å. In the fourth Tm3+ site, Tm3+ is bonded to sixmore » O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Tm–O bond distances ranging from 2.21–2.32 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tm3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three Tm3+ atoms to form a mixture of edge and corner-sharing OSr2Tm3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and three Tm3+ atoms to form distorted edge-sharing OBa2Tm3 square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tm3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tm3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1227530
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; BaSrTm4O8; Ba-O-Sr-Tm
OSTI Identifier:
1688976
DOI:
https://doi.org/10.17188/1688976

Citation Formats

The Materials Project. Materials Data on BaSrTm4O8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1688976.
The Materials Project. Materials Data on BaSrTm4O8 by Materials Project. United States. doi:https://doi.org/10.17188/1688976
The Materials Project. 2019. "Materials Data on BaSrTm4O8 by Materials Project". United States. doi:https://doi.org/10.17188/1688976. https://www.osti.gov/servlets/purl/1688976. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1688976,
title = {Materials Data on BaSrTm4O8 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSrTm4O8 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 2.71–2.89 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.91 Å. There are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Tm–O bond distances ranging from 2.21–2.31 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Tm–O bond distances ranging from 2.24–2.34 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Tm–O bond distances ranging from 2.23–2.32 Å. In the fourth Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Tm–O bond distances ranging from 2.21–2.32 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tm3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three Tm3+ atoms to form a mixture of edge and corner-sharing OSr2Tm3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and three Tm3+ atoms to form distorted edge-sharing OBa2Tm3 square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tm3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tm3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms.},
doi = {10.17188/1688976},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}