Materials Data on PrMn7O12 by Materials Project
Abstract
PrMn7O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share faces with eight MnO6 octahedra. There are six shorter (2.66 Å) and six longer (2.71 Å) Pr–O bond lengths. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Mn–O bond lengths are 1.98 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Mn–O bond distances ranging from 2.00–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and threemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1205396
- 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; PrMn7O12; Mn-O-Pr
- OSTI Identifier:
- 1717281
- DOI:
- https://doi.org/10.17188/1717281
Citation Formats
The Materials Project. Materials Data on PrMn7O12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1717281.
The Materials Project. Materials Data on PrMn7O12 by Materials Project. United States. doi:https://doi.org/10.17188/1717281
The Materials Project. 2020.
"Materials Data on PrMn7O12 by Materials Project". United States. doi:https://doi.org/10.17188/1717281. https://www.osti.gov/servlets/purl/1717281. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1717281,
title = {Materials Data on PrMn7O12 by Materials Project},
author = {The Materials Project},
abstractNote = {PrMn7O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share faces with eight MnO6 octahedra. There are six shorter (2.66 Å) and six longer (2.71 Å) Pr–O bond lengths. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Mn–O bond lengths are 1.98 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Mn–O bond distances ranging from 2.00–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms.},
doi = {10.17188/1717281},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}