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 »
- Authors:
- Publication Date:
- 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)
- Contributing Org.:
- MIT; UC Berkeley; Duke; U Louvain
- OSTI Identifier:
- 1318735
- Report Number(s):
- mvc-13112
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Resource Type:
- Data
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Ca5Mn2(NiO6)2; Ca-Mn-Ni-O
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. https://doi.org/10.17188/1318735
The Materials Project. 2020.
"Materials Data on Ca5Mn2(NiO6)2 by Materials Project". United States. https://doi.org/10.17188/1318735. https://www.osti.gov/servlets/purl/1318735.
@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},
url = {https://www.osti.gov/biblio/1318735},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}