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Title: Materials Data on CaPrCoO4 by Materials Project

Abstract

CaPrCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.71 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.71 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 1.90–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, four equivalent Pr3+, and one Co3+ atom to form distorted OCaPr4Co octahedra that share corners with seventeen OCa2Pr2Co2 octahedra, edges with eight OCaPr4Co octahedra, and faces with four equivalent OCa2Pr2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Ca2+, one Pr3+, and one Co3+ atom to form distorted OCa4PrCo octahedra that share corners with seventeen OCa2Pr2Co2 octahedra, edges with eight OCaPr4Co octahedra, and faces with four equivalent OCa2Pr2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. Inmore » the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Pr3+, and two equivalent Co3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa2Pr2Co2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°.« less

Publication Date:
Other Number(s):
mp-1227079
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; CaPrCoO4; Ca-Co-O-Pr
OSTI Identifier:
1678988
DOI:
https://doi.org/10.17188/1678988

Citation Formats

The Materials Project. Materials Data on CaPrCoO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678988.
The Materials Project. Materials Data on CaPrCoO4 by Materials Project. United States. doi:https://doi.org/10.17188/1678988
The Materials Project. 2020. "Materials Data on CaPrCoO4 by Materials Project". United States. doi:https://doi.org/10.17188/1678988. https://www.osti.gov/servlets/purl/1678988. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1678988,
title = {Materials Data on CaPrCoO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaPrCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.71 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.71 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 1.90–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, four equivalent Pr3+, and one Co3+ atom to form distorted OCaPr4Co octahedra that share corners with seventeen OCa2Pr2Co2 octahedra, edges with eight OCaPr4Co octahedra, and faces with four equivalent OCa2Pr2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Ca2+, one Pr3+, and one Co3+ atom to form distorted OCa4PrCo octahedra that share corners with seventeen OCa2Pr2Co2 octahedra, edges with eight OCaPr4Co octahedra, and faces with four equivalent OCa2Pr2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Pr3+, and two equivalent Co3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa2Pr2Co2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°.},
doi = {10.17188/1678988},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}