U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaNdMn2O6 by Materials Project
Abstract
CaNdMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 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 2.35–2.78 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.65 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Nd3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Nd3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1227144
- 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; CaNdMn2O6; Ca-Mn-Nd-O
- OSTI Identifier:
- 1664212
- DOI:
- https://doi.org/10.17188/1664212
Citation Formats
The Materials Project. Materials Data on CaNdMn2O6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1664212.
The Materials Project. Materials Data on CaNdMn2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1664212
The Materials Project. 2020.
"Materials Data on CaNdMn2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1664212. https://www.osti.gov/servlets/purl/1664212. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1664212,
title = {Materials Data on CaNdMn2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaNdMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 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 2.35–2.78 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.65 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Nd3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Nd3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra.},
doi = {10.17188/1664212},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}