Materials Data on Mn3(PO4)2 by Materials Project
Mn3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with two equivalent MnO6 octahedra, corners with four equivalent MnO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Mn–O bond distances ranging from 2.13–2.45 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, edges with two equivalent MnO6 pentagonal pyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.21–2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent MnO6 pentagonal pyramids, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one P5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1300884
- Report Number(s):
- mp-771843
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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