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Title: Materials Data on Tm2Pd2O5 by Materials Project

Abstract

Tm2Pd2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tm–O bond lengths are 2.54 Å. In the second Tm3+ site, Tm3+ is bonded to twelve O2- atoms to form TmO12 cuboctahedra that share corners with four equivalent TmO12 cuboctahedra, faces with four equivalent TmO12 cuboctahedra, and faces with eight equivalent PdO5 square pyramids. There are eight shorter (2.77 Å) and four longer (2.84 Å) Tm–O bond lengths. Pd2+ is bonded to five O2- atoms to form PdO5 square pyramids that share corners with five equivalent PdO5 square pyramids and faces with four equivalent TmO12 cuboctahedra. There are four shorter (2.02 Å) and one longer (2.13 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ and two equivalent Pd2+ atoms to form a mixture of distorted edge, face, and corner-sharing OTm4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Tm3+ and two equivalent Pd2+more » atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1187634
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; Tm2Pd2O5; O-Pd-Tm
OSTI Identifier:
1704959
DOI:
https://doi.org/10.17188/1704959

Citation Formats

The Materials Project. Materials Data on Tm2Pd2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1704959.
The Materials Project. Materials Data on Tm2Pd2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1704959
The Materials Project. 2020. "Materials Data on Tm2Pd2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1704959. https://www.osti.gov/servlets/purl/1704959. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1704959,
title = {Materials Data on Tm2Pd2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Tm2Pd2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tm–O bond lengths are 2.54 Å. In the second Tm3+ site, Tm3+ is bonded to twelve O2- atoms to form TmO12 cuboctahedra that share corners with four equivalent TmO12 cuboctahedra, faces with four equivalent TmO12 cuboctahedra, and faces with eight equivalent PdO5 square pyramids. There are eight shorter (2.77 Å) and four longer (2.84 Å) Tm–O bond lengths. Pd2+ is bonded to five O2- atoms to form PdO5 square pyramids that share corners with five equivalent PdO5 square pyramids and faces with four equivalent TmO12 cuboctahedra. There are four shorter (2.02 Å) and one longer (2.13 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ and two equivalent Pd2+ atoms to form a mixture of distorted edge, face, and corner-sharing OTm4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Tm3+ and two equivalent Pd2+ atoms.},
doi = {10.17188/1704959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}