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Title: Materials Data on BaPr2In2O7 by Materials Project

Abstract

BaPr2In2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.24 Å. Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.72 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 13–38°. There are a spread of In–O bond distances ranging from 2.14–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Pr3+, and two equivalent In3+ atoms to form distorted edge-sharing OBa2Pr2In2 octahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangularmore » see-saw-like geometry to three equivalent Pr3+ and one In3+ atom.« less

Publication Date:
Other Number(s):
mp-1203636
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; BaPr2In2O7; Ba-In-O-Pr
OSTI Identifier:
1743738
DOI:
https://doi.org/10.17188/1743738

Citation Formats

The Materials Project. Materials Data on BaPr2In2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743738.
The Materials Project. Materials Data on BaPr2In2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1743738
The Materials Project. 2020. "Materials Data on BaPr2In2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1743738. https://www.osti.gov/servlets/purl/1743738. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1743738,
title = {Materials Data on BaPr2In2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaPr2In2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.24 Å. Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.72 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 13–38°. There are a spread of In–O bond distances ranging from 2.14–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Pr3+, and two equivalent In3+ atoms to form distorted edge-sharing OBa2Pr2In2 octahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one In3+ atom.},
doi = {10.17188/1743738},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}