Materials Data on K(MoO2)4 by Materials Project
K(MoO2)4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (3.01 Å) and four longer (3.16 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (3.08 Å) and four longer (3.12 Å) K–O bond lengths. There are two inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mo–O bond distances ranging from 2.07–2.15 Å. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mo–O bond distances ranging from 2.00–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mo+3.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mo+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mo+3.75+ 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:
- 1281001
- Report Number(s):
- mp-650817
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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