Materials Data on K2MoO3F4 by Materials Project
K2MoO3F4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of K–O bond distances ranging from 2.71–2.97 Å. There are a spread of K–F bond distances ranging from 2.64–2.83 Å. In the second K site, K is bonded in a 10-coordinate geometry to one O and seven F atoms. The K–O bond length is 2.98 Å. There are a spread of K–F bond distances ranging from 2.84–2.96 Å. Mo is bonded in a distorted octahedral geometry to two O and four F atoms. Both Mo–O bond lengths are 1.75 Å. There are a spread of Mo–F bond distances ranging from 1.97–2.10 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the second O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the third O site, O is bonded in a water-like geometry to two equivalent K atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom. In the second F site, F is bonded in a 1-coordinate geometry to two K and one Mo atom. In the third F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom. In the fourth F site, F is bonded to three K and one Mo atom to form distorted corner-sharing FK3Mo tetrahedra.
- 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:
- 1689642
- Report Number(s):
- mp-1198169
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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