Materials Data on Mn2Fe5Si8(HO12)2 by Materials Project
Mn2Fe5Si8(HO12)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.46 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.19 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one FeH2O6 hexagonal bipyramid, and edges with two equivalent MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.20 Å. In the third Fe2+ site, Fe2+ is bonded to two equivalent H1+ and six O2- atoms to form FeH2O6 hexagonal bipyramids that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. Both Fe–H bond lengths are 1.96 Å. There are two shorter (2.05 Å) and four longer (2.20 Å) Fe–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeH2O6 hexagonal bipyramid, a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. H1+ is bonded in a single-bond geometry to one Fe2+ and one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+, two Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Fe2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Fe2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn2+, one Fe2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and two Si4+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1729190
- Report Number(s):
- mp-1211939
- Country of Publication:
- United States
- Language:
- English
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