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Title: Materials Data on YbPrO2 by Materials Project

Abstract

YbPrO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Yb is bonded to six O atoms to form YbO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent YbO6 octahedra, edges with four equivalent YbO6 octahedra, and edges with eight equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.37 Å) and four longer (2.47 Å) Yb–O bond lengths. Pr is bonded to six O atoms to form PrO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.47 Å) and two longer (2.57 Å) Pr–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edge and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edgemore » and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.37 Å) and two longer (2.47 Å) O–Yb bond lengths. There are two shorter (2.47 Å) and one longer (2.57 Å) O–Pr bond lengths. In the third O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edge and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.37 Å) and two longer (2.47 Å) O–Yb bond lengths. There are two shorter (2.47 Å) and one longer (2.57 Å) O–Pr bond lengths. In the fourth O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edge and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.« less

Publication Date:
Other Number(s):
mp-756722
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; YbPrO2; O-Pr-Yb
OSTI Identifier:
1290608
DOI:
https://doi.org/10.17188/1290608

Citation Formats

The Materials Project. Materials Data on YbPrO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290608.
The Materials Project. Materials Data on YbPrO2 by Materials Project. United States. doi:https://doi.org/10.17188/1290608
The Materials Project. 2020. "Materials Data on YbPrO2 by Materials Project". United States. doi:https://doi.org/10.17188/1290608. https://www.osti.gov/servlets/purl/1290608. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1290608,
title = {Materials Data on YbPrO2 by Materials Project},
author = {The Materials Project},
abstractNote = {YbPrO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Yb is bonded to six O atoms to form YbO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent YbO6 octahedra, edges with four equivalent YbO6 octahedra, and edges with eight equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.37 Å) and four longer (2.47 Å) Yb–O bond lengths. Pr is bonded to six O atoms to form PrO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.47 Å) and two longer (2.57 Å) Pr–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edge and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edge and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.37 Å) and two longer (2.47 Å) O–Yb bond lengths. There are two shorter (2.47 Å) and one longer (2.57 Å) O–Pr bond lengths. In the third O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edge and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.37 Å) and two longer (2.47 Å) O–Yb bond lengths. There are two shorter (2.47 Å) and one longer (2.57 Å) O–Pr bond lengths. In the fourth O site, O is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of edge and corner-sharing OYb3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.},
doi = {10.17188/1290608},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}