U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaNd2Mn2O7 by Materials Project
Abstract
BaNd2Mn2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.81 Å) and eight longer (2.99 Å) Ba–O bond lengths. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.85 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mn–O bond distances ranging from 1.99–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to five equivalent Nd3+ and one Mn3+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Mn3+ atoms to form a mixture ofmore »
- Publication Date:
- Other Number(s):
- mp-18861
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Mn-Nd-O; BaNd2Mn2O7; crystal structure
- OSTI Identifier:
- 1193567
- DOI:
- https://doi.org/10.17188/1193567
Citation Formats
Materials Data on BaNd2Mn2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193567.
Materials Data on BaNd2Mn2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1193567
2020.
"Materials Data on BaNd2Mn2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1193567. https://www.osti.gov/servlets/purl/1193567. Pub date:Fri Apr 24 04:00:00 UTC 2020
@article{osti_1193567,
title = {Materials Data on BaNd2Mn2O7 by Materials Project},
abstractNote = {BaNd2Mn2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.81 Å) and eight longer (2.99 Å) Ba–O bond lengths. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.85 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mn–O bond distances ranging from 1.99–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to five equivalent Nd3+ and one Mn3+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1193567},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}