U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mn3(PO4)4 by Materials Project
Abstract
Mn3(PO4)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Mn3(PO4)4 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Mn–O bond distances ranging from 1.90–2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to formmore »
- Publication Date:
- Other Number(s):
- mp-697730
- 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; Mn3(PO4)4; crystal structure
- OSTI Identifier:
- 1285191
- DOI:
- https://doi.org/10.17188/1285191
Citation Formats
Materials Data on Mn3(PO4)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285191.
Materials Data on Mn3(PO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1285191
2020.
"Materials Data on Mn3(PO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1285191. https://www.osti.gov/servlets/purl/1285191. Pub date:Tue Jul 14 04:00:00 UTC 2020
@article{osti_1285191,
title = {Materials Data on Mn3(PO4)4 by Materials Project},
abstractNote = {Mn3(PO4)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Mn3(PO4)4 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Mn–O bond distances ranging from 1.90–2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn4+ and one P5+ atom.},
doi = {10.17188/1285191},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 04:00:00 UTC 2020},
month = {Tue Jul 14 04:00:00 UTC 2020}
}