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Title: Materials Data on SrPr(CoO3)2 by Materials Project

Abstract

SrPr(CoO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.04 Å. Pr3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.91 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Co–O bond distances ranging from 1.87–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, and two Co+3.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two Co+3.50+ atoms. In the third O2- site, O2-more » is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, and two Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, and two Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two Co+3.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1218091
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; SrPr(CoO3)2; Co-O-Pr-Sr
OSTI Identifier:
1751871
DOI:
https://doi.org/10.17188/1751871

Citation Formats

The Materials Project. Materials Data on SrPr(CoO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751871.
The Materials Project. Materials Data on SrPr(CoO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1751871
The Materials Project. 2020. "Materials Data on SrPr(CoO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1751871. https://www.osti.gov/servlets/purl/1751871. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1751871,
title = {Materials Data on SrPr(CoO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrPr(CoO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.04 Å. Pr3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.91 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Co–O bond distances ranging from 1.87–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, and two Co+3.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two Co+3.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, and two Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, and two Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two Co+3.50+ atoms.},
doi = {10.17188/1751871},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}