U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mn4(PO4)3 by Materials Project
Abstract
Mn4(PO4)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with six PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mn–O bond distances ranging from 2.15–2.27 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are four shorter (2.11 Å) and two longer (2.21 Å) Mn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share cornersmore »
- Publication Date:
- Other Number(s):
- mp-31944
- 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; Mn-O-P; Mn4(PO4)3; crystal structure
- OSTI Identifier:
- 1205998
- DOI:
- https://doi.org/10.17188/1205998
Citation Formats
Materials Data on Mn4(PO4)3 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1205998.
Materials Data on Mn4(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1205998
2017.
"Materials Data on Mn4(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1205998. https://www.osti.gov/servlets/purl/1205998. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1205998,
title = {Materials Data on Mn4(PO4)3 by Materials Project},
abstractNote = {Mn4(PO4)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with six PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mn–O bond distances ranging from 2.15–2.27 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are four shorter (2.11 Å) and two longer (2.21 Å) Mn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.25+ and one P5+ atom.},
doi = {10.17188/1205998},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}