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Title: Materials Data on Tb2Pr2O5 by Materials Project

Abstract

Tb2Pr2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to five O atoms to form TbO5 square pyramids that share corners with five equivalent TbO5 square pyramids and faces with four equivalent PrO12 cuboctahedra. There are one shorter (2.12 Å) and four longer (2.20 Å) Tb–O bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Pr–O bond lengths are 2.90 Å. In the second Pr site, Pr is bonded to twelve O atoms to form PrO12 cuboctahedra that share corners with four equivalent PrO12 cuboctahedra, faces with four equivalent PrO12 cuboctahedra, and faces with eight equivalent TbO5 square pyramids. There are eight shorter (3.01 Å) and four longer (3.11 Å) Pr–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Tb and four Pr atoms to form a mixture of distorted corner, edge, and face-sharing OTb2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O site, O is bonded in a linear geometry to two equivalent Tb and four equivalent Pr atoms.

Publication Date:
Other Number(s):
mp-1187273
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Tb2Pr2O5; O-Pr-Tb
OSTI Identifier:
1751110
DOI:
https://doi.org/10.17188/1751110

Citation Formats

The Materials Project. Materials Data on Tb2Pr2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751110.
The Materials Project. Materials Data on Tb2Pr2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1751110
The Materials Project. 2020. "Materials Data on Tb2Pr2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1751110. https://www.osti.gov/servlets/purl/1751110. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1751110,
title = {Materials Data on Tb2Pr2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb2Pr2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to five O atoms to form TbO5 square pyramids that share corners with five equivalent TbO5 square pyramids and faces with four equivalent PrO12 cuboctahedra. There are one shorter (2.12 Å) and four longer (2.20 Å) Tb–O bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Pr–O bond lengths are 2.90 Å. In the second Pr site, Pr is bonded to twelve O atoms to form PrO12 cuboctahedra that share corners with four equivalent PrO12 cuboctahedra, faces with four equivalent PrO12 cuboctahedra, and faces with eight equivalent TbO5 square pyramids. There are eight shorter (3.01 Å) and four longer (3.11 Å) Pr–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Tb and four Pr atoms to form a mixture of distorted corner, edge, and face-sharing OTb2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O site, O is bonded in a linear geometry to two equivalent Tb and four equivalent Pr atoms.},
doi = {10.17188/1751110},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}