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Title: Materials Data on BaSr2Tm6O12 by Materials Project

Abstract

BaSr2Tm6O12 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.77 Å) and six longer (3.12 Å) Ba–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.57 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with twelve TmO6 octahedra, edges with three equivalent TmO6 octahedra, and faces with two equivalent SrO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 24–78°. All Sr–O bond lengths are 2.56 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent TmO6 octahedra, corners with two equivalent SrO6 pentagonal pyramids, edges with four TmO6 octahedra, and an edgeedge with one SrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Tm–O bond distances ranging from 2.21–2.34 Å. In the second Tm3+ site, Tm3+ is bondedmore » to six O2- atoms to form TmO6 octahedra that share corners with four equivalent TmO6 octahedra, corners with two equivalent SrO6 pentagonal pyramids, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Tm–O bond distances ranging from 2.23–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ 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 distorted edge and corner-sharing OSr2Tm3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tm3 square pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1227814
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; BaSr2Tm6O12; Ba-O-Sr-Tm
OSTI Identifier:
1683686
DOI:
https://doi.org/10.17188/1683686

Citation Formats

The Materials Project. Materials Data on BaSr2Tm6O12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1683686.
The Materials Project. Materials Data on BaSr2Tm6O12 by Materials Project. United States. doi:https://doi.org/10.17188/1683686
The Materials Project. 2019. "Materials Data on BaSr2Tm6O12 by Materials Project". United States. doi:https://doi.org/10.17188/1683686. https://www.osti.gov/servlets/purl/1683686. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1683686,
title = {Materials Data on BaSr2Tm6O12 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSr2Tm6O12 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.77 Å) and six longer (3.12 Å) Ba–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.57 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with twelve TmO6 octahedra, edges with three equivalent TmO6 octahedra, and faces with two equivalent SrO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 24–78°. All Sr–O bond lengths are 2.56 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent TmO6 octahedra, corners with two equivalent SrO6 pentagonal pyramids, edges with four TmO6 octahedra, and an edgeedge with one SrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Tm–O bond distances ranging from 2.21–2.34 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent TmO6 octahedra, corners with two equivalent SrO6 pentagonal pyramids, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Tm–O bond distances ranging from 2.23–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ 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 distorted edge and corner-sharing OSr2Tm3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tm3 square pyramids.},
doi = {10.17188/1683686},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}