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Title: Materials Data on Ca2Pr2MnNiO8 by Materials Project

Abstract

Ca2Pr2MnNiO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.92 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.92 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.29–2.83 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedralmore » tilt angles are 3°. There are a spread of Ni–O bond distances ranging from 1.96–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+, two Pr3+, one Mn2+, and one Ni4+ atom to form a mixture of distorted edge, face, and corner-sharing OCa2Pr2MnNi octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to two Ca2+, two Pr3+, one Mn2+, and one Ni4+ atom to form a mixture of distorted edge, face, and corner-sharing OCa2Pr2MnNi octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Ca2+, two equivalent Pr3+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three Pr3+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three Pr3+, and one Ni4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ca2+, two equivalent Pr3+, and one Mn2+ atom.« less

Publication Date:
Other Number(s):
mp-1227517
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; Ca2Pr2MnNiO8; Ca-Mn-Ni-O-Pr
OSTI Identifier:
1757564
DOI:
https://doi.org/10.17188/1757564

Citation Formats

The Materials Project. Materials Data on Ca2Pr2MnNiO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757564.
The Materials Project. Materials Data on Ca2Pr2MnNiO8 by Materials Project. United States. doi:https://doi.org/10.17188/1757564
The Materials Project. 2020. "Materials Data on Ca2Pr2MnNiO8 by Materials Project". United States. doi:https://doi.org/10.17188/1757564. https://www.osti.gov/servlets/purl/1757564. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757564,
title = {Materials Data on Ca2Pr2MnNiO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Pr2MnNiO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.92 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.92 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.29–2.83 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ni–O bond distances ranging from 1.96–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+, two Pr3+, one Mn2+, and one Ni4+ atom to form a mixture of distorted edge, face, and corner-sharing OCa2Pr2MnNi octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to two Ca2+, two Pr3+, one Mn2+, and one Ni4+ atom to form a mixture of distorted edge, face, and corner-sharing OCa2Pr2MnNi octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Ca2+, two equivalent Pr3+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three Pr3+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three Pr3+, and one Ni4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ca2+, two equivalent Pr3+, and one Mn2+ atom.},
doi = {10.17188/1757564},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}