Materials Data on KMn2Zn3(Si2O5)6 by Materials Project
KMn2Zn3(Si2O5)6 crystallizes in the hexagonal P6cc space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are six shorter (3.02 Å) and six longer (3.08 Å) K–O bond lengths. Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra and edges with three equivalent ZnO4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Mn–O bond lengths. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. All Zn–O bond lengths are 1.98 Å. 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, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+2.50+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+2.50+, one Zn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms.
- 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:
- 1285671
- Report Number(s):
- mp-704116
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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