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Title: Materials Data on Ca5Mn2(NiO6)2 by Materials Project

Abstract

Ca5Mn2(NiO6)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.73 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share a faceface with one NiO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.96–2.06 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent MnO6 octahedra. There are a spread of Ni–Omore » bond distances ranging from 2.12–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+, one Mn5+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OCa3MnNi square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn5+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Mn5+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn5+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded to three Ca2+, one Mn5+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OCa3MnNi trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Mn5+, and one Ni2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-13112
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; Ca5Mn2(NiO6)2; Ca-Mn-Ni-O
OSTI Identifier:
1318735
DOI:
https://doi.org/10.17188/1318735

Citation Formats

The Materials Project. Materials Data on Ca5Mn2(NiO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318735.
The Materials Project. Materials Data on Ca5Mn2(NiO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1318735
The Materials Project. 2020. "Materials Data on Ca5Mn2(NiO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1318735. https://www.osti.gov/servlets/purl/1318735. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1318735,
title = {Materials Data on Ca5Mn2(NiO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Mn2(NiO6)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.73 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share a faceface with one NiO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.96–2.06 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.12–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+, one Mn5+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OCa3MnNi square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn5+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Mn5+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn5+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded to three Ca2+, one Mn5+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OCa3MnNi trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Mn5+, and one Ni2+ atom.},
doi = {10.17188/1318735},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}