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Title: Materials Data on CaPr3(CoO3)4 by Materials Project

Abstract

CaPr3(CoO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.74 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.71 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.71 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.65 Å. There are two inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Co–O bond distances ranging from 1.94–1.98 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There aremore » a spread of Co–O bond distances ranging from 1.93–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two equivalent Co+3.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two equivalent Co+3.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Co+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Co+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Co+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Co+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Co+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Co+3.25+ atoms.« less

Publication Date:
Other Number(s):
mp-1227199
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; CaPr3(CoO3)4; Ca-Co-O-Pr
OSTI Identifier:
1752536
DOI:
https://doi.org/10.17188/1752536

Citation Formats

The Materials Project. Materials Data on CaPr3(CoO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752536.
The Materials Project. Materials Data on CaPr3(CoO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1752536
The Materials Project. 2020. "Materials Data on CaPr3(CoO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1752536. https://www.osti.gov/servlets/purl/1752536. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1752536,
title = {Materials Data on CaPr3(CoO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaPr3(CoO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.74 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.71 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.71 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.65 Å. There are two inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Co–O bond distances ranging from 1.94–1.98 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two equivalent Co+3.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two equivalent Co+3.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Co+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Co+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Co+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Co+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Co+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Co+3.25+ atoms.},
doi = {10.17188/1752536},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}