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Title: Materials Data on CaPrO3 by Materials Project

Abstract

CaPrO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. Pr4+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Pr–O bond distances ranging from 2.38–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Pr4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Pr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalentmore » Pr4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-756708
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; CaPrO3; Ca-O-Pr
OSTI Identifier:
1290604
DOI:
https://doi.org/10.17188/1290604

Citation Formats

The Materials Project. Materials Data on CaPrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290604.
The Materials Project. Materials Data on CaPrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1290604
The Materials Project. 2020. "Materials Data on CaPrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1290604. https://www.osti.gov/servlets/purl/1290604. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1290604,
title = {Materials Data on CaPrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaPrO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. Pr4+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Pr–O bond distances ranging from 2.38–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Pr4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Pr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Pr4+ atoms.},
doi = {10.17188/1290604},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}