Materials Data on K3LiMn4(MoO4)6 by Materials Project
K3LiMn4(MoO4)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.18 Å. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO4 tetrahedra and edges with three equivalent MnO6 octahedra. There are three shorter (2.10 Å) and three longer (2.13 Å) Li–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–60°. There is three shorter (1.80 Å) and one longer (1.81 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. There is two shorter (1.80 Å) and two longer (1.81 Å) Mo–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.21 Å) and three longer (2.26 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.24 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mo6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo6+, and one Mn2+ 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:
- 1288004
- Report Number(s):
- mp-743574
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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