U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MnFe2(PO9)2 by Materials Project
Abstract
MnFe2(PO9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.65–2.47 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is four shorter (1.82 Å) and two longer (1.91 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–O bond distances ranging from 1.99–2.03 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. Theremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1180291
- 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; MnFe2(PO9)2; Fe-Mn-O-P
- OSTI Identifier:
- 1697227
- DOI:
- https://doi.org/10.17188/1697227
Citation Formats
The Materials Project. Materials Data on MnFe2(PO9)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1697227.
The Materials Project. Materials Data on MnFe2(PO9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1697227
The Materials Project. 2020.
"Materials Data on MnFe2(PO9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1697227. https://www.osti.gov/servlets/purl/1697227. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1697227,
title = {Materials Data on MnFe2(PO9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MnFe2(PO9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.65–2.47 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is four shorter (1.82 Å) and two longer (1.91 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–O bond distances ranging from 1.99–2.03 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mn and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a single-bond geometry to one Mn atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms.},
doi = {10.17188/1697227},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}